1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C29H41ClN8O3S — CID 155745153

About 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 155745153) has the molecular formula C29H41ClN8O3S and a molecular weight of 617.22 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 155745153
• Molecular Formula: C29H41ClN8O3S
• Molecular Weight: 617.22 g/mol
• Exact Mass: 616.27
• IUPAC Name: 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: CNS(=O)(=O)Cc1ccccc1Nc1nc(Nc2cc(NC(C)C)c(N3CCC(N(C)C)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C29H41ClN8O3S/c1-19(2)33-24-15-25(27(41-6)16-26(24)38-13-11-21(12-14-38)37(4)5)35-29-32-17-22(30)28(36-29)34-23-10-8-7-9-20(23)18-42(39,40)31-3/h7-10,15-17,19,21,31,33H,11-14,18H2,1-6H3,(H2,32,34,35,36)
• InChIKey: OMAKOLFXTSGNTL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.22
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 155745153) is 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccccc1Nc1nc(Nc2cc(NC(C)C)c(N3CCC(N(C)C)CC3)cc2OC)ncc1Cl.

What is the InChIKey of 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is OMAKOLFXTSGNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN8O3S/c1-19(2)33-24-15-25(27(41-6)16-26(24)38-13-11-21(12-14-38)37(4)5)35-29-32-17-22(30)28(36-29)34-23-10-8-7-9-20(23)18-42(39,40)31-3/h7-10,15-17,19,21,31,33H,11-14,18H2,1-6H3,(H2,32,34,35,36).

What are the key properties of 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 617.22 g/mol, XLogP of 5.03, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 155745153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).