2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile

C27H34ClN7O — CID 142595600

About 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile

2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile (PubChem CID 142595600) has the molecular formula C27H34ClN7O and a molecular weight of 508.07 g/mol. Its IUPAC name is 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile
• PubChem CID: 142595600
• Molecular Formula: C27H34ClN7O
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.25
• IUPAC Name: 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile
• SMILES: CCc1c(Cl)cccc1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2C=C(CC#N)NCC2)C1
• InChI: InChI=1S/C27H34ClN7O/c1-3-21-23(28)7-4-8-25(21)34-14-10-22-24(17-34)31-27(36-18-20-6-5-13-33(20)2)32-26(22)35-15-12-30-19(16-35)9-11-29/h4,7-8,16,20,30H,3,5-6,9-10,12-15,17-18H2,1-2H3/t20-/m0/s1
• InChIKey: LFXGFTLBMAFLPW-FQEVSTJZSA-N
• XLogP: 3.89
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile (CID 142595600) is 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile is CCc1c(Cl)cccc1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2C=C(CC#N)NCC2)C1.

What is the InChIKey of 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile?

The InChIKey is LFXGFTLBMAFLPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34ClN7O/c1-3-21-23(28)7-4-8-25(21)34-14-10-22-24(17-34)31-27(36-18-20-6-5-13-33(20)2)32-26(22)35-15-12-30-19(16-35)9-11-29/h4,7-8,16,20,30H,3,5-6,9-10,12-15,17-18H2,1-2H3/t20-/m0/s1.

What are the key properties of 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile?

2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile has a molecular weight of 508.07 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(3-chloro-2-ethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile is sourced from PubChem (CID 142595600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).