1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H37ClF2N6O2 — CID 153428006

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 153428006) has the molecular formula C34H37ClF2N6O2 and a molecular weight of 635.16 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 153428006
• Molecular Formula: C34H37ClF2N6O2
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.26
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(O[C@H]3CCC[C@@H]3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H37ClF2N6O2/c1-20(2)24-8-6-10-29(24)45-34-39-27-19-41(28-9-5-7-22-11-12-26(37)31(35)30(22)28)14-13-25(27)32(40-34)42-15-16-43(33(44)21(3)36)23(18-42)17-38-4/h5,7,9,11-12,20,23-24,29H,3,6,8,10,13-19H2,1-2H3/t23-,24+,29-/m0/s1
• InChIKey: ZQBXIIAOKLAXPN-IRYADYCUSA-N
• XLogP: 6.61
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 153428006) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(O[C@H]3CCC[C@@H]3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is ZQBXIIAOKLAXPN-IRYADYCUSA-N. The full InChI is InChI=1S/C34H37ClF2N6O2/c1-20(2)24-8-6-10-29(24)45-34-39-27-19-41(28-9-5-7-22-11-12-26(37)31(35)30(22)28)14-13-25(27)32(40-34)42-15-16-43(33(44)21(3)36)23(18-42)17-38-4/h5,7,9,11-12,20,23-24,29H,3,6,8,10,13-19H2,1-2H3/t23-,24+,29-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 635.16 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[(1S,2R)-2-propan-2-ylcyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 153428006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).