1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C33H37F2N7O2 — CID 166550984

About 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166550984) has the molecular formula C33H37F2N7O2 and a molecular weight of 601.70 g/mol. Its IUPAC name is 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166550984
• Molecular Formula: C33H37F2N7O2
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.30
• IUPAC Name: 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C#Cc1c(F)ccc2c1N(c1ncc3c(N(C)C[C@@H]4CCCN4C(=O)C=C)nc(OC[C@@H]4CCCN4C)nc3c1F)CCC2
• InChI: InChI=1S/C33H37F2N7O2/c1-5-24-26(34)14-13-21-10-7-17-42(30(21)24)32-28(35)29-25(18-36-32)31(38-33(37-29)44-20-23-12-8-15-39(23)3)40(4)19-22-11-9-16-41(22)27(43)6-2/h1,6,13-14,18,22-23H,2,7-12,15-17,19-20H2,3-4H3/t22-,23-/m0/s1
• InChIKey: UJWFZORMJSTPEM-GOTSBHOMSA-N
• XLogP: 4.45
• TPSA: 77.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
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 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166550984) is 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1c(F)ccc2c1N(c1ncc3c(N(C)C[C@@H]4CCCN4C(=O)C=C)nc(OC[C@@H]4CCCN4C)nc3c1F)CCC2.

What is the InChIKey of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is UJWFZORMJSTPEM-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H37F2N7O2/c1-5-24-26(34)14-13-21-10-7-17-42(30(21)24)32-28(35)29-25(18-36-32)31(38-33(37-29)44-20-23-12-8-15-39(23)3)40(4)19-22-11-9-16-41(22)27(43)6-2/h1,6,13-14,18,22-23H,2,7-12,15-17,19-20H2,3-4H3/t22-,23-/m0/s1.

What are the key properties of 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 601.70 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166550984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).