N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C31H36ClN7O2 — CID 118607819

About N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118607819) has the molecular formula C31H36ClN7O2 and a molecular weight of 574.13 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118607819
• Molecular Formula: C31H36ClN7O2
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.26
• IUPAC Name: N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4c5c(ccc34)CCC5)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H36ClN7O2/c1-7-28(40)34-24-15-25(27(41-6)16-26(24)38(4)14-13-37(2)3)35-31-33-17-23(32)29(36-31)22-18-39(5)30-20-10-8-9-19(20)11-12-21(22)30/h7,11-12,15-18H,1,8-10,13-14H2,2-6H3,(H,34,40)(H,33,35,36)
• InChIKey: YNFJPEVWUUGZMO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 118607819) is N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4c5c(ccc34)CCC5)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is YNFJPEVWUUGZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O2/c1-7-28(40)34-24-15-25(27(41-6)16-26(24)38(4)14-13-37(2)3)35-31-33-17-23(32)29(36-31)22-18-39(5)30-20-10-8-9-19(20)11-12-21(22)30/h7,11-12,15-18H,1,8-10,13-14H2,2-6H3,(H,34,40)(H,33,35,36).

What are the key properties of N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 574.13 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118607819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).