1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C33H33F2N7O2 — CID 171611774

About 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171611774) has the molecular formula C33H33F2N7O2 and a molecular weight of 597.67 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171611774
• Molecular Formula: C33H33F2N7O2
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.27
• IUPAC Name: 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3nc(-c4cccc5cccc(F)c45)ccc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H33F2N7O2/c1-21(34)31(43)42-16-15-41(18-23(42)17-36-2)30-25-11-12-27(24-9-5-7-22-8-6-10-26(35)28(22)24)37-29(25)38-32(39-30)44-20-33(13-14-33)19-40(3)4/h5-12,23H,1,13-20H2,3-4H3/t23-/m0/s1
• InChIKey: BIOAJDMQLKGNCK-QHCPKHFHSA-N
• XLogP: 5.12
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171611774) is 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3nc(-c4cccc5cccc(F)c45)ccc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is BIOAJDMQLKGNCK-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H33F2N7O2/c1-21(34)31(43)42-16-15-41(18-23(42)17-36-2)30-25-11-12-27(24-9-5-7-22-8-6-10-26(35)28(22)24)37-29(25)38-32(39-30)44-20-33(13-14-33)19-40(3)4/h5-12,23H,1,13-20H2,3-4H3/t23-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 597.67 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171611774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).