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

C34H41N7O2 — CID 146433012

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

2-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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 146433012) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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: 146433012
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: 2-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CCCN(c2c(C)ccc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H41N7O2/c1-4-31(42)41-20-19-40(21-26(41)15-16-35)33-29-12-8-18-39(32-24(2)13-14-25-9-5-6-11-28(25)32)22-30(29)36-34(37-33)43-23-27-10-7-17-38(27)3/h4-6,9,11,13-14,26-27H,1,7-8,10,12,15,17-23H2,2-3H3/t26-,27-/m0/s1
• InChIKey: XEQJYYMNQFRGIU-SVBPBHIXSA-N
• XLogP: 4.48
• 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	579.75
LogP ≤ 5	4.48
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-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146433012) is 2-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CCCN(c2c(C)ccc4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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 XEQJYYMNQFRGIU-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-4-31(42)41-20-19-40(21-26(41)15-16-35)33-29-12-8-18-39(32-24(2)13-14-25-9-5-6-11-28(25)32)22-30(29)36-34(37-33)43-23-27-10-7-17-38(27)3/h4-6,9,11,13-14,26-27H,1,7-8,10,12,15,17-23H2,2-3H3/t26-,27-/m0/s1.

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

2-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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 579.75 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-(2-methylnaphthalen-1-yl)-2-[[(2S)-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 146433012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).