2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C39H42FN7O2 — CID 138611091

About 2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 138611091) has the molecular formula C39H42FN7O2 and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 138611091
• Molecular Formula: C39H42FN7O2
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.34
• IUPAC Name: 2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3Cc3ccccc3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N
• InChI: InChI=1S/C39H42FN7O2/c1-27-9-6-12-30-13-7-15-35(36(27)30)45-20-17-33-34(25-45)42-39(49-26-32-14-8-19-44(32)23-29-10-4-3-5-11-29)43-37(33)46-21-22-47(38(48)28(2)40)31(24-46)16-18-41/h3-7,9-13,15,31-32H,2,8,14,16-17,19-26H2,1H3
• InChIKey: KXHUCWGSPCNIBS-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 138611091) is 2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3Cc3ccccc3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N.

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

The InChIKey is KXHUCWGSPCNIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN7O2/c1-27-9-6-12-30-13-7-15-35(36(27)30)45-20-17-33-34(25-45)42-39(49-26-32-14-8-19-44(32)23-29-10-4-3-5-11-29)43-37(33)46-21-22-47(38(48)28(2)40)31(24-46)16-18-41/h3-7,9-13,15,31-32H,2,8,14,16-17,19-26H2,1H3.

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

2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 659.81 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).