2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C35H41ClFN7O2 — CID 165173543

About 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 165173543) has the molecular formula C35H41ClFN7O2 and a molecular weight of 646.21 g/mol. Its IUPAC name is 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 165173543
• Molecular Formula: C35H41ClFN7O2
• Molecular Weight: 646.21 g/mol
• Exact Mass: 645.30
• IUPAC Name: 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(CN(CC)CC)CC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C35H41ClFN7O2/c1-4-30(45)44-19-18-43(20-25(44)12-16-38)33-26-13-17-42(29-9-7-8-24-10-11-27(37)32(36)31(24)29)21-28(26)39-34(40-33)46-23-35(14-15-35)22-41(5-2)6-3/h4,7-11,25H,1,5-6,12-15,17-23H2,2-3H3
• InChIKey: FEXIOWQVWWHTNS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	5.60
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-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 165173543) is 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3(CN(CC)CC)CC3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is FEXIOWQVWWHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN7O2/c1-4-30(45)44-19-18-43(20-25(44)12-16-38)33-26-13-17-42(29-9-7-8-24-10-11-27(37)32(36)31(24)29)21-28(26)39-34(40-33)46-23-35(14-15-35)22-41(5-2)6-3/h4,7-11,25H,1,5-6,12-15,17-23H2,2-3H3.

What are the key properties of 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 646.21 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 165173543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).