propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate

C35H44N8O4 — CID 168741045

About propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate (PubChem CID 168741045) has the molecular formula C35H44N8O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate
• PubChem CID: 168741045
• Molecular Formula: C35H44N8O4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.35
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(N3CCCc4c3c3ccccc3n4C)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C35H44N8O4/c1-9-31(44)37-25-19-26(30(46-8)20-29(25)41(6)18-17-40(4)5)38-35-36-21-24(34(45)47-22(2)3)33(39-35)43-16-12-15-28-32(43)23-13-10-11-14-27(23)42(28)7/h9-11,13-14,19-22H,1,12,15-18H2,2-8H3,(H,37,44)(H,36,38,39)
• InChIKey: BZYGFCWHGCHFEX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 117.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
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 propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate (CID 168741045) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(N3CCCc4c3c3ccccc3n4C)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate?

The InChIKey is BZYGFCWHGCHFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O4/c1-9-31(44)37-25-19-26(30(46-8)20-29(25)41(6)18-17-40(4)5)38-35-36-21-24(34(45)47-22(2)3)33(39-35)43-16-12-15-28-32(43)23-13-10-11-14-27(23)42(28)7/h9-11,13-14,19-22H,1,12,15-18H2,2-8H3,(H,37,44)(H,36,38,39).

What are the key properties of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 640.79 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(5-methyl-3,4-dihydro-2H-pyrido[3,2-b]indol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 168741045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).