N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

C28H35ClN8O4S — CID 167455056

About N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 167455056) has the molecular formula C28H35ClN8O4S and a molecular weight of 615.16 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 167455056
• Molecular Formula: C28H35ClN8O4S
• Molecular Weight: 615.16 g/mol
• Exact Mass: 614.22
• IUPAC Name: N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(C)(=O)=O)CCC4)n2)c(OC)cc1N(C)CCNC
• InChI: InChI=1S/C28H35ClN8O4S/c1-6-25(38)32-21-15-22(24(41-4)16-23(21)36(3)14-12-30-2)34-28-31-17-19(29)27(35-28)33-20-11-7-9-18-10-8-13-37(26(18)20)42(5,39)40/h6-7,9,11,15-17,30H,1,8,10,12-14H2,2-5H3,(H,32,38)(H2,31,33,34,35)
• InChIKey: QLSFPBDSXCWTOX-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 140.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.16
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (CID 167455056) is N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(C)(=O)=O)CCC4)n2)c(OC)cc1N(C)CCNC.

What is the InChIKey of N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is QLSFPBDSXCWTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O4S/c1-6-25(38)32-21-15-22(24(41-4)16-23(21)36(3)14-12-30-2)34-28-31-17-19(29)27(35-28)33-20-11-7-9-18-10-8-13-37(26(18)20)42(5,39)40/h6-7,9,11,15-17,30H,1,8,10,12-14H2,2-5H3,(H,32,38)(H2,31,33,34,35).

What are the key properties of N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 615.16 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[(1-methylsulfonyl-3,4-dihydro-2H-quinolin-8-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 167455056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).