2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C35H39N7O2 — CID 134340361

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

2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 134340361) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 134340361
• Molecular Formula: C35H39N7O2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.32
• IUPAC Name: 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cc(Oc3ccccc3)cc3ccccc13)C2
• InChI: InChI=1S/C35H39N7O2/c1-40-17-7-9-27(40)24-43-35-38-32-23-41(18-14-31(32)34(39-35)42-19-16-37-26(22-42)13-15-36)33-21-29(44-28-10-3-2-4-11-28)20-25-8-5-6-12-30(25)33/h2-6,8,10-12,20-21,26-27,37H,7,9,13-14,16-19,22-24H2,1H3/t26?,27-/m1/s1
• InChIKey: ZAYSEFREKBNAEA-SSYAZFEXSA-N
• XLogP: 5.15
• TPSA: 89.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 134340361) is 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@@H]1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cc(Oc3ccccc3)cc3ccccc13)C2.

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

The InChIKey is ZAYSEFREKBNAEA-SSYAZFEXSA-N. The full InChI is InChI=1S/C35H39N7O2/c1-40-17-7-9-27(40)24-43-35-38-32-23-41(18-14-31(32)34(39-35)42-19-16-37-26(22-42)13-15-36)33-21-29(44-28-10-3-2-4-11-28)20-25-8-5-6-12-30(25)33/h2-6,8,10-12,20-21,26-27,37H,7,9,13-14,16-19,22-24H2,1H3/t26?,27-/m1/s1.

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

2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 589.74 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 134340361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).