8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine

C41H27ClFN7 — CID 139495133

IUPAC8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine
SMILESNc1ncnc2c(-c3cc(-c4ncccc4-c4cnc5ncccc5c4)cc(Cl)c3F)cc(-c3cccnc3-c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C41H27ClFN7/c42-35-20-28(38-31(9-4-13-46-38)29-16-26-7-2-14-47-41(26)48-21-29)19-32(36(35)43)33-17-27(18-34-39(33)49-22-50-40(34)44)30-8-3-12-45-37(30)25-6-1-5-24(15-25)23-10-11-23/h1-9,12-23H,10-11H2,(H2,44,49,50)
InChIKeyGFWPSYUJDCRNDR-UHFFFAOYSA-N
MW672.17 g/mol
LogP9.95
Rot. Bonds6

About 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine

8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 139495133) has the molecular formula C41H27ClFN7 and a molecular weight of 672.17 g/mol. Its IUPAC name is 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID139495133
Molecular FormulaC41H27ClFN7
Molecular Weight672.17 g/mol
Exact Mass671.20
IUPAC Name8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine
SMILESNc1ncnc2c(-c3cc(-c4ncccc4-c4cnc5ncccc5c4)cc(Cl)c3F)cc(-c3cccnc3-c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C41H27ClFN7/c42-35-20-28(38-31(9-4-13-46-38)29-16-26-7-2-14-47-41(26)48-21-29)19-32(36(35)43)33-17-27(18-34-39(33)49-22-50-40(34)44)30-8-3-12-45-37(30)25-6-1-5-24(15-25)23-10-11-23/h1-9,12-23H,10-11H2,(H2,44,49,50)
InChIKeyGFWPSYUJDCRNDR-UHFFFAOYSA-N
XLogP9.95
TPSA103.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.17
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine (CID 139495133) is 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine is Nc1ncnc2c(-c3cc(-c4ncccc4-c4cnc5ncccc5c4)cc(Cl)c3F)cc(-c3cccnc3-c3cccc(C4CC4)c3)cc12.
What is the InChIKey of 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is GFWPSYUJDCRNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27ClFN7/c42-35-20-28(38-31(9-4-13-46-38)29-16-26-7-2-14-47-41(26)48-21-29)19-32(36(35)43)33-17-27(18-34-39(33)49-22-50-40(34)44)30-8-3-12-45-37(30)25-6-1-5-24(15-25)23-10-11-23/h1-9,12-23H,10-11H2,(H2,44,49,50).
What are the key properties of 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine?
8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 672.17 g/mol, XLogP of 9.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-2-fluoro-5-[3-(1,8-naphthyridin-3-yl)-2-pyridinyl]phenyl]-6-[2-(3-cyclopropylphenyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 139495133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).