1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine

C34H39F3N4 — CID 170089979

IUPAC1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCCc1c(F)ccc2cccc(-c3c(F)cc4c(N5CCCC(C)C5)nc(CCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C34H39F3N4/c1-5-23-26(35)12-11-22-9-6-10-24(29(22)23)30-27(36)18-25-32(31(30)37)38-28(13-14-34(15-16-34)20-40(3)4)39-33(25)41-17-7-8-21(2)19-41/h6,9-12,18,21H,5,7-8,13-17,19-20H2,1-4H3
InChIKeyPERAHFCXOSJELF-UHFFFAOYSA-N
MW560.71 g/mol
LogP7.94
Rot. Bonds8

About 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine

1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine (PubChem CID 170089979) has the molecular formula C34H39F3N4 and a molecular weight of 560.71 g/mol. Its IUPAC name is 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine
PubChem CID170089979
Molecular FormulaC34H39F3N4
Molecular Weight560.71 g/mol
Exact Mass560.31
IUPAC Name1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine
SMILESCCc1c(F)ccc2cccc(-c3c(F)cc4c(N5CCCC(C)C5)nc(CCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C34H39F3N4/c1-5-23-26(35)12-11-22-9-6-10-24(29(22)23)30-27(36)18-25-32(31(30)37)38-28(13-14-34(15-16-34)20-40(3)4)39-33(25)41-17-7-8-21(2)19-41/h6,9-12,18,21H,5,7-8,13-17,19-20H2,1-4H3
InChIKeyPERAHFCXOSJELF-UHFFFAOYSA-N
XLogP7.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine (CID 170089979) is 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine is CCc1c(F)ccc2cccc(-c3c(F)cc4c(N5CCCC(C)C5)nc(CCC5(CN(C)C)CC5)nc4c3F)c12.
What is the InChIKey of 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine?
The InChIKey is PERAHFCXOSJELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4/c1-5-23-26(35)12-11-22-9-6-10-24(29(22)23)30-27(36)18-25-32(31(30)37)38-28(13-14-34(15-16-34)20-40(3)4)39-33(25)41-17-7-8-21(2)19-41/h6,9-12,18,21H,5,7-8,13-17,19-20H2,1-4H3.
What are the key properties of 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine?
1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 560.71 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-4-(3-methylpiperidin-1-yl)quinazolin-2-yl]ethyl]cyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 170089979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).