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

C30H37N7O — CID 134326718

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

2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 134326718) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 134326718
• Molecular Formula: C30H37N7O
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.31
• IUPAC Name: 2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C[C@@H]1CN[C@@H](CC#N)CN1c1nc(OCC2CCCN2C)nc2c1CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C30H37N7O/c1-21-17-32-23(12-14-31)18-37(21)29-26-13-16-36(28-11-5-8-22-7-3-4-10-25(22)28)19-27(26)33-30(34-29)38-20-24-9-6-15-35(24)2/h3-5,7-8,10-11,21,23-24,32H,6,9,12-13,15-20H2,1-2H3/t21-,23+,24?/m1/s1
• InChIKey: PXCYCHBYMHJHHN-RZVHPXSESA-N
• XLogP: 3.75
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 134326718) is 2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C[C@@H]1CN[C@@H](CC#N)CN1c1nc(OCC2CCCN2C)nc2c1CCN(c1cccc3ccccc13)C2.

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

The InChIKey is PXCYCHBYMHJHHN-RZVHPXSESA-N. The full InChI is InChI=1S/C30H37N7O/c1-21-17-32-23(12-14-31)18-37(21)29-26-13-16-36(28-11-5-8-22-7-3-4-10-25(22)28)19-27(26)33-30(34-29)38-20-24-9-6-15-35(24)2/h3-5,7-8,10-11,21,23-24,32H,6,9,12-13,15-20H2,1-2H3/t21-,23+,24?/m1/s1.

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

2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 511.67 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R)-5-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).