2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine

C53H64Cl2N12O6S — CID 87194272

About 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 87194272) has the molecular formula C53H64Cl2N12O6S and a molecular weight of 1068.15 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 87194272
• Molecular Formula: C53H64Cl2N12O6S
• Molecular Weight: 1068.15 g/mol
• Exact Mass: 1066.42
• IUPAC Name: 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OC)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C30H39ClN6O3S.C23H25ClN6O3/c1-3-19-41(38,39)28-10-6-5-9-26(28)33-29-24(31)21-32-30(35-29)34-25-12-11-23(20-27(25)40-2)37-17-13-22(14-18-37)36-15-7-4-8-16-36;1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h5-6,9-12,20-22H,3-4,7-8,13-19H2,1-2H3,(H2,32,33,34,35);3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
• InChIKey: ZBEJLMCCDXBGOK-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 200.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.15
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine (CID 87194272) is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine is CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OC)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is ZBEJLMCCDXBGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O3S.C23H25ClN6O3/c1-3-19-41(38,39)28-10-6-5-9-26(28)33-29-24(31)21-32-30(35-29)34-25-12-11-23(20-27(25)40-2)37-17-13-22(14-18-37)36-15-7-4-8-16-36;1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h5-6,9-12,20-22H,3-4,7-8,13-19H2,1-2H3,(H2,32,33,34,35);3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29).

What are the key properties of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1068.15 g/mol, XLogP of 10.09, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 87194272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).