2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C28H37N7O — CID 175271562

About 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 175271562) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 175271562
• Molecular Formula: C28H37N7O
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.31
• IUPAC Name: 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1ccccc1N1CCc2c(nc(OC3(C4CCCN4C)CC3)nc2N2CCNC(CC#N)C2)C1
• InChI: InChI=1S/C28H37N7O/c1-20-6-3-4-7-24(20)34-16-10-22-23(19-34)31-27(36-28(11-12-28)25-8-5-15-33(25)2)32-26(22)35-17-14-30-21(18-35)9-13-29/h3-4,6-7,21,25,30H,5,8-12,14-19H2,1-2H3
• InChIKey: PHCFJVQSBZNLBM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 175271562) is 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1ccccc1N1CCc2c(nc(OC3(C4CCCN4C)CC3)nc2N2CCNC(CC#N)C2)C1.

What is the InChIKey of 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is PHCFJVQSBZNLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O/c1-20-6-3-4-7-24(20)34-16-10-22-23(19-34)31-27(36-28(11-12-28)25-8-5-15-33(25)2)32-26(22)35-17-14-30-21(18-35)9-13-29/h3-4,6-7,21,25,30H,5,8-12,14-19H2,1-2H3.

What are the key properties of 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 487.65 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2-methylphenyl)-2-[1-(1-methylpyrrolidin-2-yl)cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175271562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).