N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide

C35H41FN6O3 — CID 176735437

About N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide

N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (PubChem CID 176735437) has the molecular formula C35H41FN6O3 and a molecular weight of 612.75 g/mol. Its IUPAC name is N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• PubChem CID: 176735437
• Molecular Formula: C35H41FN6O3
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.32
• IUPAC Name: N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OCC5CCCN5C)nc4NCC4(N(C)C(=O)C=C)CCCC4)C3)c12
• InChI: InChI=1S/C35H41FN6O3/c1-5-26-28(36)12-11-23-18-25(43)19-30(32(23)26)42-17-13-27-29(20-42)38-34(45-21-24-10-9-16-40(24)3)39-33(27)37-22-35(14-7-8-15-35)41(4)31(44)6-2/h1,6,11-12,18-19,24,43H,2,7-10,13-17,20-22H2,3-4H3,(H,37,38,39)
• InChIKey: ZNALJJZHVDGHBF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The IUPAC name of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide (CID 176735437) is N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(N3CCc4c(nc(OCC5CCCN5C)nc4NCC4(N(C)C(=O)C=C)CCCC4)C3)c12.

What is the InChIKey of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

The InChIKey is ZNALJJZHVDGHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O3/c1-5-26-28(36)12-11-23-18-25(43)19-30(32(23)26)42-17-13-27-29(20-42)38-34(45-21-24-10-9-16-40(24)3)39-33(27)37-22-35(14-7-8-15-35)41(4)31(44)6-2/h1,6,11-12,18-19,24,43H,2,7-10,13-17,20-22H2,3-4H3,(H,37,38,39).

What are the key properties of N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide?

N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide has a molecular weight of 612.75 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]cyclopentyl]-N-methylprop-2-enamide is sourced from PubChem (CID 176735437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).