N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C33H42ClN9O4S — CID 167454990

About N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 167454990) has the molecular formula C33H42ClN9O4S and a molecular weight of 696.28 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 167454990
• Molecular Formula: C33H42ClN9O4S
• Molecular Weight: 696.28 g/mol
• Exact Mass: 695.28
• IUPAC Name: N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(C)(=O)=O)CC4)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H42ClN9O4S/c1-5-30(44)36-26-19-27(29(47-3)20-28(26)42-12-10-23(11-13-42)41-17-15-40(2)16-18-41)38-33-35-21-24(34)32(39-33)37-25-8-6-7-22-9-14-43(31(22)25)48(4,45)46/h5-8,19-21,23H,1,9-18H2,2-4H3,(H,36,44)(H2,35,37,38,39)
• InChIKey: PPZKXPDTYLIOMP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 135.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.28
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 167454990) is N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(C)(=O)=O)CC4)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is PPZKXPDTYLIOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN9O4S/c1-5-30(44)36-26-19-27(29(47-3)20-28(26)42-12-10-23(11-13-42)41-17-15-40(2)16-18-41)38-33-35-21-24(34)32(39-33)37-25-8-6-7-22-9-14-43(31(22)25)48(4,45)46/h5-8,19-21,23H,1,9-18H2,2-4H3,(H,36,44)(H2,35,37,38,39).

What are the key properties of N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 696.28 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 167454990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).