2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile

C29H41N7O — CID 162458045

About 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 162458045) has the molecular formula C29H41N7O and a molecular weight of 503.70 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 162458045
• Molecular Formula: C29H41N7O
• Molecular Weight: 503.70 g/mol
• Exact Mass: 503.34
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CC(C)c1cccc(N2CCCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1
• InChI: InChI=1S/C29H41N7O/c1-21(2)22-7-4-8-24(17-22)35-15-6-10-26-27(19-35)32-29(37-20-25-9-5-14-34(25)3)33-28(26)36-16-13-31-23(18-36)11-12-30/h4,7-8,17,21,23,25,31H,5-6,9-11,13-16,18-20H2,1-3H3/t23-,25-/m0/s1
• InChIKey: ZVNDXEVOGXBNPD-ZCYQVOJMSA-N
• XLogP: 3.72
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile (CID 162458045) is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile is CC(C)c1cccc(N2CCCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is ZVNDXEVOGXBNPD-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H41N7O/c1-21(2)22-7-4-8-24(17-22)35-15-6-10-26-27(19-35)32-29(37-20-25-9-5-14-34(25)3)33-28(26)36-16-13-31-23(18-36)11-12-30/h4,7-8,17,21,23,25,31H,5-6,9-11,13-16,18-20H2,1-3H3/t23-,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 503.70 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(3-propan-2-ylphenyl)-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 162458045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).