azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide

C123H127N23O19 — CID 157242991

IUPACazetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N2CCC2)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(C(=O)NC2CC(O)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC2CC(O)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC[C@H](C)O)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIInChI=1S/2C31H32N6O5.C31H31N5O4.C30H32N6O5/c2*1-16-33-24-9-7-17(11-26(24)41-16)22-15-32-28-27(22)30(42-21-5-3-4-6-21)37-31(36-28)35-23-10-8-18(12-25(23)40-2)29(39)34-19-13-20(38)14-19;1-18-32-24-11-8-19(16-27(24)39-18)22-10-13-25-28(22)29(40-21-6-3-4-7-21)35-31(34-25)33-23-12-9-20(17-26(23)38-2)30(37)36-14-5-15-36;1-16(37)14-32-28(38)19-9-11-22(24(13-19)39-3)34-30-35-27-26(29(36-30)41-20-6-4-5-7-20)21(15-31-27)18-8-10-23-25(12-18)40-17(2)33-23/h2*7-12,15,19-21,38H,3-6,13-14H2,1-2H3,(H,34,39)(H2,32,35,36,37);8-12,16-17,21H,3-7,13-15H2,1-2H3,(H,33,34,35);8-13,15-16,20,37H,4-7,14H2,1-3H3,(H,32,38)(H2,31,34,35,36)/t;;;16-/m...0/s1
InChIKeyAVKQHGUAAHHOPJ-ZXYLILBYSA-N
MW2231.51 g/mol
LogP21.89
Rot. Bonds32

About azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide

azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide (PubChem CID 157242991) has the molecular formula C123H127N23O19 and a molecular weight of 2231.51 g/mol. Its IUPAC name is azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide
PubChem CID157242991
Molecular FormulaC123H127N23O19
Molecular Weight2231.51 g/mol
Exact Mass2229.97
IUPAC Nameazetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N2CCC2)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(C(=O)NC2CC(O)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC2CC(O)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC[C@H](C)O)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIInChI=1S/2C31H32N6O5.C31H31N5O4.C30H32N6O5/c2*1-16-33-24-9-7-17(11-26(24)41-16)22-15-32-28-27(22)30(42-21-5-3-4-6-21)37-31(36-28)35-23-10-8-18(12-25(23)40-2)29(39)34-19-13-20(38)14-19;1-18-32-24-11-8-19(16-27(24)39-18)22-10-13-25-28(22)29(40-21-6-3-4-7-21)35-31(34-25)33-23-12-9-20(17-26(23)38-2)30(37)36-14-5-15-36;1-16(37)14-32-28(38)19-9-11-22(24(13-19)39-3)34-30-35-27-26(29(36-30)41-20-6-4-5-7-20)21(15-31-27)18-8-10-23-25(12-18)40-17(2)33-23/h2*7-12,15,19-21,38H,3-6,13-14H2,1-2H3,(H,34,39)(H2,32,35,36,37);8-12,16-17,21H,3-7,13-15H2,1-2H3,(H,33,34,35);8-13,15-16,20,37H,4-7,14H2,1-3H3,(H,32,38)(H2,31,34,35,36)/t;;;16-/m...0/s1
InChIKeyAVKQHGUAAHHOPJ-ZXYLILBYSA-N
XLogP21.89
TPSA544.87 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002231.51
LogP ≤ 521.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

Analyze azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide with MolForge

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Related Compounds

4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 90285039
4-((4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxy-N-methylbenzamide
CID 117881270
4-cyclopentyloxy-N-(2-methoxyphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 77846987
4-(4-cyclopropoxy-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-methoxy-N-methylbenzamide
CID 90285254
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 90286707
4-((4-(Cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2-yl)amino)-3-methoxy-N-(oxetan-3-yl)benzamide
CID 90293195
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 117881309
4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 117881310
[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 117881316
4-[[4-(2-hydroxyethoxy)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 117881351
4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 117881381
4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide
CID 117881410

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide?
The IUPAC name of azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide (CID 157242991) is azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide.
What is the SMILES notation for azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide?
The canonical SMILES for azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide is COc1cc(C(=O)N2CCC2)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(C(=O)NC2CC(O)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC2CC(O)C2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC[C@H](C)O)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.
What is the InChIKey of azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide?
The InChIKey is AVKQHGUAAHHOPJ-ZXYLILBYSA-N. The full InChI is InChI=1S/2C31H32N6O5.C31H31N5O4.C30H32N6O5/c2*1-16-33-24-9-7-17(11-26(24)41-16)22-15-32-28-27(22)30(42-21-5-3-4-6-21)37-31(36-28)35-23-10-8-18(12-25(23)40-2)29(39)34-19-13-20(38)14-19;1-18-32-24-11-8-19(16-27(24)39-18)22-10-13-25-28(22)29(40-21-6-3-4-7-21)35-31(34-25)33-23-12-9-20(17-26(23)38-2)30(37)36-14-5-15-36;1-16(37)14-32-28(38)19-9-11-22(24(13-19)39-3)34-30-35-27-26(29(36-30)41-20-6-4-5-7-20)21(15-31-27)18-8-10-23-25(12-18)40-17(2)33-23/h2*7-12,15,19-21,38H,3-6,13-14H2,1-2H3,(H,34,39)(H2,32,35,36,37);8-12,16-17,21H,3-7,13-15H2,1-2H3,(H,33,34,35);8-13,15-16,20,37H,4-7,14H2,1-3H3,(H,32,38)(H2,31,34,35,36)/t;;;16-/m...0/s1.
What are the key properties of azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide?
azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide has a molecular weight of 2231.51 g/mol, XLogP of 21.89, 32 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;bis(4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(3-hydroxycyclobutyl)-3-methoxybenzamide);4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide is sourced from PubChem (CID 157242991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).