N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

C109H142ClF4N25O15S4 — CID 160816665

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
SMILESCC1(C)c2cnc(NC3CCC(F)(F)CC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(F)cc(Cl)c1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(F)cc(S(C)(=O)=O)c1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(S(C)(=O)=O)cc1.S.S
InChIInChI=1S/C23H29F2N5O2.C22H28FN5O4S.C22H29N5O4S.C21H25ClFN5O2.C21H27N5O3.2H2S/c1-22(2)17-12-26-20(27-16-8-10-23(24,25)11-9-16)28-18(17)13-30(22)21(32)29-19(14-31)15-6-4-3-5-7-15;1-22(2)18-12-24-20(26-16-4-6-32-7-5-16)27-19(18)13-28(22)21(29)25-11-14-8-15(23)10-17(9-14)33(3,30)31;1-22(2)18-13-23-20(25-16-8-10-31-11-9-16)26-19(18)14-27(22)21(28)24-12-15-4-6-17(7-5-15)32(3,29)30;1-21(2)17-11-24-19(26-16-3-5-30-6-4-16)27-18(17)12-28(21)20(29)25-10-13-7-14(22)9-15(23)8-13;1-21(2)16-10-22-19(23-15-8-9-29-13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14;;/h3-7,12,16,19,31H,8-11,13-14H2,1-2H3,(H,29,32)(H,26,27,28);8-10,12,16H,4-7,11,13H2,1-3H3,(H,25,29)(H,24,26,27);4-7,13,16H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);7-9,11,16H,3-6,10,12H2,1-2H3,(H,25,29)(H,24,26,27);3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24);2*1H2/t19-;;;;15?,18-;;/m1...1../s1
InChIKeySEZKPSTYNMKZLQ-JBOHNCQXSA-N
MW2282.21 g/mol
LogP15.18
Rot. Bonds24

About N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (PubChem CID 160816665) has the molecular formula C109H142ClF4N25O15S4 and a molecular weight of 2282.21 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
PubChem CID160816665
Molecular FormulaC109H142ClF4N25O15S4
Molecular Weight2282.21 g/mol
Exact Mass2279.96
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
SMILESCC1(C)c2cnc(NC3CCC(F)(F)CC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(F)cc(Cl)c1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(F)cc(S(C)(=O)=O)c1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(S(C)(=O)=O)cc1.S.S
InChIInChI=1S/C23H29F2N5O2.C22H28FN5O4S.C22H29N5O4S.C21H25ClFN5O2.C21H27N5O3.2H2S/c1-22(2)17-12-26-20(27-16-8-10-23(24,25)11-9-16)28-18(17)13-30(22)21(32)29-19(14-31)15-6-4-3-5-7-15;1-22(2)18-12-24-20(26-16-4-6-32-7-5-16)27-19(18)13-28(22)21(29)25-11-14-8-15(23)10-17(9-14)33(3,30)31;1-22(2)18-13-23-20(25-16-8-10-31-11-9-16)26-19(18)14-27(22)21(28)24-12-15-4-6-17(7-5-15)32(3,29)30;1-21(2)17-11-24-19(26-16-3-5-30-6-4-16)27-18(17)12-28(21)20(29)25-10-13-7-14(22)9-15(23)8-13;1-21(2)16-10-22-19(23-15-8-9-29-13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14;;/h3-7,12,16,19,31H,8-11,13-14H2,1-2H3,(H,29,32)(H,26,27,28);8-10,12,16H,4-7,11,13H2,1-3H3,(H,25,29)(H,24,26,27);4-7,13,16H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);7-9,11,16H,3-6,10,12H2,1-2H3,(H,25,29)(H,24,26,27);3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24);2*1H2/t19-;;;;15?,18-;;/m1...1../s1
InChIKeySEZKPSTYNMKZLQ-JBOHNCQXSA-N
XLogP15.18
TPSA496.41 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002282.21
LogP ≤ 515.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Analyze N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-chloro-5-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(3-methyl-5-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 158047802
5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 162015893
N-[[3-chloro-5-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-ethylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 157339301
N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)
CID 158490076
N-[5-acetyl-1-[(3-chlorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[5-acetyl-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-chlorophenyl)methyl]-5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5S)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(5R)-5-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 162187166

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (CID 160816665) is N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is CC1(C)c2cnc(NC3CCC(F)(F)CC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(F)cc(Cl)c1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(F)cc(S(C)(=O)=O)c1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(S(C)(=O)=O)cc1.S.S.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The InChIKey is SEZKPSTYNMKZLQ-JBOHNCQXSA-N. The full InChI is InChI=1S/C23H29F2N5O2.C22H28FN5O4S.C22H29N5O4S.C21H25ClFN5O2.C21H27N5O3.2H2S/c1-22(2)17-12-26-20(27-16-8-10-23(24,25)11-9-16)28-18(17)13-30(22)21(32)29-19(14-31)15-6-4-3-5-7-15;1-22(2)18-12-24-20(26-16-4-6-32-7-5-16)27-19(18)13-28(22)21(29)25-11-14-8-15(23)10-17(9-14)33(3,30)31;1-22(2)18-13-23-20(25-16-8-10-31-11-9-16)26-19(18)14-27(22)21(28)24-12-15-4-6-17(7-5-15)32(3,29)30;1-21(2)17-11-24-19(26-16-3-5-30-6-4-16)27-18(17)12-28(21)20(29)25-10-13-7-14(22)9-15(23)8-13;1-21(2)16-10-22-19(23-15-8-9-29-13-15)24-17(16)11-26(21)20(28)25-18(12-27)14-6-4-3-5-7-14;;/h3-7,12,16,19,31H,8-11,13-14H2,1-2H3,(H,29,32)(H,26,27,28);8-10,12,16H,4-7,11,13H2,1-3H3,(H,25,29)(H,24,26,27);4-7,13,16H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);7-9,11,16H,3-6,10,12H2,1-2H3,(H,25,29)(H,24,26,27);3-7,10,15,18,27H,8-9,11-13H2,1-2H3,(H,25,28)(H,22,23,24);2*1H2/t19-;;;;15?,18-;;/m1...1../s1.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane has a molecular weight of 2282.21 g/mol, XLogP of 15.18, 24 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is sourced from PubChem (CID 160816665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).