(5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C106H130N28O12S — CID 158903011

About (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

(5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 158903011) has the molecular formula C106H130N28O12S and a molecular weight of 2020.46 g/mol. Its IUPAC name is (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 158903011
• Molecular Formula: C106H130N28O12S
• Molecular Weight: 2020.46 g/mol
• Exact Mass: 2019.01
• IUPAC Name: (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1[C@@H](C)CN2.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1[C@H](C)CN2.COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3CNC3CC3)n1)[C@H](C)CN2.COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3N(C)S(C)(=O)=O)n1)[C@H](C)CN2
• InChI: InChI=1S/C28H35N7O2.C26H33N7O4S.2C26H31N7O3/c1-18-16-30-26-25(18)27(31-22-6-4-3-5-19(22)17-29-20-7-8-20)34-28(33-26)32-23-10-9-21(15-24(23)36-2)35-11-13-37-14-12-35;1-17-16-27-24-23(17)25(28-19-7-5-6-8-21(19)32(2)38(4,34)35)31-26(30-24)29-20-10-9-18(15-22(20)36-3)33-11-13-37-14-12-33;2*1-16-15-28-23-22(16)24(29-19-7-5-4-6-18(19)25(34)27-2)32-26(31-23)30-20-9-8-17(14-21(20)35-3)33-10-12-36-13-11-33/h3-6,9-10,15,18,20,29H,7-8,11-14,16-17H2,1-2H3,(H3,30,31,32,33,34);5-10,15,17H,11-14,16H2,1-4H3,(H3,27,28,29,30,31);2*4-9,14,16H,10-13,15H2,1-3H3,(H,27,34)(H3,28,29,30,31,32)/t18-;17-;2*16-/m1110/s1
• InChIKey: JFRLACQJKTYCCE-CTNGWQERSA-N
• XLogP: 15.72
• TPSA: 441.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.46
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 158903011) is (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1[C@@H](C)CN2.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)nc2c1[C@H](C)CN2.COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3CNC3CC3)n1)[C@H](C)CN2.COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3N(C)S(C)(=O)=O)n1)[C@H](C)CN2.

What is the InChIKey of (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is JFRLACQJKTYCCE-CTNGWQERSA-N. The full InChI is InChI=1S/C28H35N7O2.C26H33N7O4S.2C26H31N7O3/c1-18-16-30-26-25(18)27(31-22-6-4-3-5-19(22)17-29-20-7-8-20)34-28(33-26)32-23-10-9-21(15-24(23)36-2)35-11-13-37-14-12-35;1-17-16-27-24-23(17)25(28-19-7-5-6-8-21(19)32(2)38(4,34)35)31-26(30-24)29-20-10-9-18(15-22(20)36-3)33-11-13-37-14-12-33;2*1-16-15-28-23-22(16)24(29-19-7-5-4-6-18(19)25(34)27-2)32-26(31-23)30-20-9-8-17(14-21(20)35-3)33-10-12-36-13-11-33/h3-6,9-10,15,18,20,29H,7-8,11-14,16-17H2,1-2H3,(H3,30,31,32,33,34);5-10,15,17H,11-14,16H2,1-4H3,(H3,27,28,29,30,31);2*4-9,14,16H,10-13,15H2,1-3H3,(H,27,34)(H3,28,29,30,31,32)/t18-;17-;2*16-/m1110/s1.

What are the key properties of (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

(5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 2020.46 g/mol, XLogP of 15.72, 31 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-N-[2-[(cyclopropylamino)methyl]phenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-[[(5R)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide;N-[2-[[(5S)-2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158903011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).