2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H38FN7O2 — CID 166664990

About 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166664990) has the molecular formula C33H38FN7O2 and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166664990
• Molecular Formula: C33H38FN7O2
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.31
• IUPAC Name: 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCCN(c2c(F)ccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C33H38FN7O2/c1-3-30(42)41-19-18-40(20-24(41)14-15-35)32-27-11-7-17-39(31-26-10-5-4-8-23(26)12-13-28(31)34)21-29(27)36-33(37-32)43-22-25-9-6-16-38(25)2/h3-5,8,10,12-13,24-25H,1,6-7,9,11,14,16-22H2,2H3
• InChIKey: WALSWEFUWBAKFG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166664990) is 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCCN(c2c(F)ccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is WALSWEFUWBAKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O2/c1-3-30(42)41-19-18-40(20-24(41)14-15-35)32-27-11-7-17-39(31-26-10-5-4-8-23(26)12-13-28(31)34)21-29(27)36-33(37-32)43-22-25-9-6-16-38(25)2/h3-5,8,10,12-13,24-25H,1,6-7,9,11,14,16-22H2,2H3.

What are the key properties of 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 583.71 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-(2-fluoronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166664990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).