1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

C32H38ClFN6O2 — CID 162382784

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 162382784) has the molecular formula C32H38ClFN6O2 and a molecular weight of 593.15 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 162382784
• Molecular Formula: C32H38ClFN6O2
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.27
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)CC3)C[C@H]1C
• InChI: InChI=1S/C32H38ClFN6O2/c1-21-19-39(17-18-40(21)31(41)22(2)34)30-25-12-15-38(28-11-5-8-23-7-4-10-26(33)29(23)28)16-13-27(25)35-32(36-30)42-20-24-9-6-14-37(24)3/h4-5,7-8,10-11,21,24H,2,6,9,12-20H2,1,3H3/t21-,24?/m1/s1
• InChIKey: KKPSGSOXHPMOIE-CILPGNKCSA-N
• XLogP: 4.88
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 162382784) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)CC3)C[C@H]1C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is KKPSGSOXHPMOIE-CILPGNKCSA-N. The full InChI is InChI=1S/C32H38ClFN6O2/c1-21-19-39(17-18-40(21)31(41)22(2)34)30-25-12-15-38(28-11-5-8-23-7-4-10-26(33)29(23)28)16-13-27(25)35-32(36-30)42-20-24-9-6-14-37(24)3/h4-5,7-8,10-11,21,24H,2,6,9,12-20H2,1,3H3/t21-,24?/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 593.15 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 162382784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).