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

C36H39ClFN7O2 — CID 172875272

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

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 172875272) has the molecular formula C36H39ClFN7O2 and a molecular weight of 656.21 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 172875272
• Molecular Formula: C36H39ClFN7O2
• Molecular Weight: 656.21 g/mol
• Exact Mass: 655.28
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C#CCCCN1CCCC1COc1nc2c(c(N3CCN(C(=O)C(=C)F)C(CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C36H39ClFN7O2/c1-3-4-5-17-42-18-8-11-28(42)24-47-36-40-31-23-43(32-13-7-10-26-9-6-12-30(37)33(26)32)19-15-29(31)34(41-36)44-20-21-45(35(46)25(2)38)27(22-44)14-16-39/h1,6-7,9-10,12-13,27-28H,2,4-5,8,11,14-15,17-24H2
• InChIKey: YUPCFANWZUHYAJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.21
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 172875272) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-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-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C#CCCCN1CCCC1COc1nc2c(c(N3CCN(C(=O)C(=C)F)C(CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

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

The InChIKey is YUPCFANWZUHYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClFN7O2/c1-3-4-5-17-42-18-8-11-28(42)24-47-36-40-31-23-43(32-13-7-10-26-9-6-12-30(37)33(26)32)19-15-29(31)34(41-36)44-20-21-45(35(46)25(2)38)27(22-44)14-16-39/h1,6-7,9-10,12-13,27-28H,2,4-5,8,11,14-15,17-24H2.

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

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-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 656.21 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-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 172875272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).