2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H43N7O2 — CID 156742094

About 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156742094) has the molecular formula C35H43N7O2 and a molecular weight of 593.78 g/mol. Its IUPAC name is 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156742094
• Molecular Formula: C35H43N7O2
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.35
• IUPAC Name: 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN(C)CC3CC3)nc3c2CCCN(c2cccc4cccc(C)c24)C3)CC1CC#N
• InChI: InChI=1S/C35H43N7O2/c1-4-32(43)42-19-18-41(23-28(42)15-16-36)34-29-11-7-17-40(31-12-6-10-27-9-5-8-25(2)33(27)31)24-30(29)37-35(38-34)44-21-20-39(3)22-26-13-14-26/h4-6,8-10,12,26,28H,1,7,11,13-15,17-24H2,2-3H3
• InChIKey: WNUDSSDGVUQXIZ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	4.73
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-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156742094) is 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-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-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN(C)CC3CC3)nc3c2CCCN(c2cccc4cccc(C)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is WNUDSSDGVUQXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O2/c1-4-32(43)42-19-18-41(23-28(42)15-16-36)34-29-11-7-17-40(31-12-6-10-27-9-5-8-25(2)33(27)31)24-30(29)37-35(38-34)44-21-20-39(3)22-26-13-14-26/h4-6,8-10,12,26,28H,1,7,11,13-15,17-24H2,2-3H3.

What are the key properties of 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 593.78 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[cyclopropylmethyl(methyl)amino]ethoxy]-8-(8-methylnaphthalen-1-yl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156742094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).