N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C31H35F2N7O2 — CID 129180363

About N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 129180363) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 129180363
• Molecular Formula: C31H35F2N7O2
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.28
• IUPAC Name: N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCCC4(F)F)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H35F2N7O2/c1-6-27(41)35-22-18-23(26(42-5)19-25(22)39(4)17-16-38(2)3)37-30-34-14-12-21(36-30)28-20-10-7-8-11-24(20)40-15-9-13-31(32,33)29(28)40/h6-8,10-12,14,18-19H,1,9,13,15-17H2,2-5H3,(H,35,41)(H,34,36,37)
• InChIKey: RTXPSNOSQQTLLW-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.86
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-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 129180363) is N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c4n(c5ccccc35)CCCC4(F)F)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is RTXPSNOSQQTLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-6-27(41)35-22-18-23(26(42-5)19-25(22)39(4)17-16-38(2)3)37-30-34-14-12-21(36-30)28-20-10-7-8-11-24(20)40-15-9-13-31(32,33)29(28)40/h6-8,10-12,14,18-19H,1,9,13,15-17H2,2-5H3,(H,35,41)(H,34,36,37).

What are the key properties of N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 575.66 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(9,9-difluoro-7,8-dihydro-6H-pyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 129180363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).