but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile

C38H51N7O2 — CID 175579681

About but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile

but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile (PubChem CID 175579681) has the molecular formula C38H51N7O2 and a molecular weight of 637.87 g/mol. Its IUPAC name is but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile
• PubChem CID: 175579681
• Molecular Formula: C38H51N7O2
• Molecular Weight: 637.87 g/mol
• Exact Mass: 637.41
• IUPAC Name: but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile
• SMILES: CC#CCO.CCCCCN1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C34H45N7O.C4H6O/c1-3-4-7-19-39-21-22-41(23-27(39)15-17-35)33-30-16-20-40(32-14-8-11-26-10-5-6-13-29(26)32)24-31(30)36-34(37-33)42-25-28-12-9-18-38(28)2;1-2-3-4-5/h5-6,8,10-11,13-14,27-28H,3-4,7,9,12,15-16,18-25H2,1-2H3;5H,4H2,1H3
• InChIKey: JYDIFLWTGAMHEY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 91.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile?

The IUPAC name of but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile (CID 175579681) is but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile?

The canonical SMILES for but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile is CC#CCO.CCCCCN1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile?

The InChIKey is JYDIFLWTGAMHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O.C4H6O/c1-3-4-7-19-39-21-22-41(23-27(39)15-17-35)33-30-16-20-40(32-14-8-11-26-10-5-6-13-29(26)32)24-31(30)36-34(37-33)42-25-28-12-9-18-38(28)2;1-2-3-4-5/h5-6,8,10-11,13-14,27-28H,3-4,7,9,12,15-16,18-25H2,1-2H3;5H,4H2,1H3.

What are the key properties of but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile?

but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile has a molecular weight of 637.87 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yn-1-ol;2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-pentylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 175579681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).