1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C147H159N17O21S2 — CID 158342180

IUPAC1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESC=S(C)(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCCC4)c23)cc1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2ccc(NC(C)=O)cc2)=CC3)c(OC)c1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2ccc(OC)c(OC)c2)=CC3)c(OC)c1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2cccc(C)c2)=CC3)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4cccc(S(C)(=O)=O)c4)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C31H33N3O4.C31H34N2O5.C30H32N2O3.C28H31N5O4S.C27H29N5O5S/c1-4-27(36)21-9-10-22(28(17-21)37-3)18-29-33-26-16-15-25(20-11-13-23(14-12-20)32-19(2)35)30(26)31(34-29)38-24-7-5-6-8-24;1-5-25(34)20-10-11-21(27(17-20)36-3)18-29-32-24-14-13-23(19-12-15-26(35-2)28(16-19)37-4)30(24)31(33-29)38-22-8-6-7-9-22;1-4-26(33)21-12-13-22(27(17-21)34-3)18-28-31-25-15-14-24(20-9-7-8-19(2)16-20)29(25)30(32-28)35-23-10-5-6-11-23;1-29-26(34)18-11-14-22(23(15-18)36-2)31-28-32-25-24(27(33-28)37-19-7-5-6-8-19)21(16-30-25)17-9-12-20(13-10-17)38(3,4)35;1-28-25(33)17-11-12-21(22(14-17)36-2)30-27-31-24-23(26(32-27)37-18-8-4-5-9-18)20(15-29-24)16-7-6-10-19(13-16)38(3,34)35/h9-15,17,24H,4-8,16,18H2,1-3H3,(H,32,35);10-13,15-17,22H,5-9,14,18H2,1-4H3;7-9,12-14,16-17,23H,4-6,10-11,15,18H2,1-3H3;9-16,19H,3,5-8H2,1-2,4H3,(H,29,34)(H2,30,31,32,33);6-7,10-15,18H,4-5,8-9H2,1-3H3,(H,28,33)(H2,29,30,31,32)
InChIKeyGRHIECOSVFIXJC-UHFFFAOYSA-N
MW2564.12 g/mol
LogP27.44
Rot. Bonds43

About 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 158342180) has the molecular formula C147H159N17O21S2 and a molecular weight of 2564.12 g/mol. Its IUPAC name is 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
PubChem CID158342180
Molecular FormulaC147H159N17O21S2
Molecular Weight2564.12 g/mol
Exact Mass2562.13
IUPAC Name1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESC=S(C)(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCCC4)c23)cc1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2ccc(NC(C)=O)cc2)=CC3)c(OC)c1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2ccc(OC)c(OC)c2)=CC3)c(OC)c1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2cccc(C)c2)=CC3)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4cccc(S(C)(=O)=O)c4)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C31H33N3O4.C31H34N2O5.C30H32N2O3.C28H31N5O4S.C27H29N5O5S/c1-4-27(36)21-9-10-22(28(17-21)37-3)18-29-33-26-16-15-25(20-11-13-23(14-12-20)32-19(2)35)30(26)31(34-29)38-24-7-5-6-8-24;1-5-25(34)20-10-11-21(27(17-20)36-3)18-29-32-24-14-13-23(19-12-15-26(35-2)28(16-19)37-4)30(24)31(33-29)38-22-8-6-7-9-22;1-4-26(33)21-12-13-22(27(17-21)34-3)18-28-31-25-15-14-24(20-9-7-8-19(2)16-20)29(25)30(32-28)35-23-10-5-6-11-23;1-29-26(34)18-11-14-22(23(15-18)36-2)31-28-32-25-24(27(33-28)37-19-7-5-6-8-19)21(16-30-25)17-9-12-20(13-10-17)38(3,4)35;1-28-25(33)17-11-12-21(22(14-17)36-2)30-27-31-24-23(26(32-27)37-18-8-4-5-9-18)20(15-29-24)16-7-6-10-19(13-16)38(3,34)35/h9-15,17,24H,4-8,16,18H2,1-3H3,(H,32,35);10-13,15-17,22H,5-9,14,18H2,1-4H3;7-9,12-14,16-17,23H,4-6,10-11,15,18H2,1-3H3;9-16,19H,3,5-8H2,1-2,4H3,(H,29,34)(H2,30,31,32,33);6-7,10-15,18H,4-5,8-9H2,1-3H3,(H,28,33)(H2,29,30,31,32)
InChIKeyGRHIECOSVFIXJC-UHFFFAOYSA-N
XLogP27.44
TPSA485.02 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds43
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002564.12
LogP ≤ 527.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide with MolForge

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Related Compounds

4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 158342182
1-[4-[[4-cyclopentyloxy-5-[4-(dimethylamino)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;1-[4-[[4-cyclopentyloxy-5-(4-methoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]benzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 157219029
4-[[5-(2-chloro-4-hydroxyphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-[4-cyclohexyloxy-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenol;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide
CID 159240769
4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 121353626
4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-3-yl)benzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methoxypiperidin-1-yl)methanone
CID 160634976
3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 121353365
aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;N-(cyanomethyl)-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-N-[(1R,2S)-2-hydroxycyclopentyl]-3-methoxybenzamide
CID 157443290
4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 161108983
3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 121353375
4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 157251874
aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen
CID 144671699
methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate
CID 122676895

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 158342180) is 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is C=S(C)(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC4CCCC4)c23)cc1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2ccc(NC(C)=O)cc2)=CC3)c(OC)c1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2ccc(OC)c(OC)c2)=CC3)c(OC)c1.CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2cccc(C)c2)=CC3)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4cccc(S(C)(=O)=O)c4)c[nH]c3n2)c(OC)c1.
What is the InChIKey of 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is GRHIECOSVFIXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4.C31H34N2O5.C30H32N2O3.C28H31N5O4S.C27H29N5O5S/c1-4-27(36)21-9-10-22(28(17-21)37-3)18-29-33-26-16-15-25(20-11-13-23(14-12-20)32-19(2)35)30(26)31(34-29)38-24-7-5-6-8-24;1-5-25(34)20-10-11-21(27(17-20)36-3)18-29-32-24-14-13-23(19-12-15-26(35-2)28(16-19)37-4)30(24)31(33-29)38-22-8-6-7-9-22;1-4-26(33)21-12-13-22(27(17-21)34-3)18-28-31-25-15-14-24(20-9-7-8-19(2)16-20)29(25)30(32-28)35-23-10-5-6-11-23;1-29-26(34)18-11-14-22(23(15-18)36-2)31-28-32-25-24(27(33-28)37-19-7-5-6-8-19)21(16-30-25)17-9-12-20(13-10-17)38(3,4)35;1-28-25(33)17-11-12-21(22(14-17)36-2)30-27-31-24-23(26(32-27)37-18-8-4-5-9-18)20(15-29-24)16-7-6-10-19(13-16)38(3,34)35/h9-15,17,24H,4-8,16,18H2,1-3H3,(H,32,35);10-13,15-17,22H,5-9,14,18H2,1-4H3;7-9,12-14,16-17,23H,4-6,10-11,15,18H2,1-3H3;9-16,19H,3,5-8H2,1-2,4H3,(H,29,34)(H2,30,31,32,33);6-7,10-15,18H,4-5,8-9H2,1-3H3,(H,28,33)(H2,29,30,31,32).
What are the key properties of 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 2564.12 g/mol, XLogP of 27.44, 43 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-cyclopentyloxy-5-(3,4-dimethoxyphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;N-[4-[4-cyclopentyloxy-2-[(2-methoxy-4-propanoylphenyl)methyl]-7H-cyclopenta[d]pyrimidin-5-yl]phenyl]acetamide;4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;1-[4-[[4-cyclopentyloxy-5-(3-methylphenyl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one;4-[[4-cyclopentyloxy-5-(3-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 158342180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).