8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

C18H12ClF3N6 — CID 56848689

IUPAC8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cn3)nc3c(Cl)cccc23)n[nH]1
InChIInChI=1S/C18H12ClF3N6/c1-9-7-14(28-27-9)24-16-11-3-2-4-12(19)15(11)25-17(26-16)18(21,22)13-6-5-10(20)8-23-13/h2-8H,1H3,(H2,24,25,26,27,28)
InChIKeyRXZIVJQQEIEMRY-UHFFFAOYSA-N
MW404.78 g/mol
LogP4.73
Rot. Bonds4

About 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 56848689) has the molecular formula C18H12ClF3N6 and a molecular weight of 404.78 g/mol. Its IUPAC name is 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
PubChem CID56848689
Molecular FormulaC18H12ClF3N6
Molecular Weight404.78 g/mol
Exact Mass404.08
IUPAC Name8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cn3)nc3c(Cl)cccc23)n[nH]1
InChIInChI=1S/C18H12ClF3N6/c1-9-7-14(28-27-9)24-16-11-3-2-4-12(19)15(11)25-17(26-16)18(21,22)13-6-5-10(20)8-23-13/h2-8H,1H3,(H2,24,25,26,27,28)
InChIKeyRXZIVJQQEIEMRY-UHFFFAOYSA-N
XLogP4.73
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The IUPAC name of 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 56848689) is 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cn3)nc3c(Cl)cccc23)n[nH]1.
What is the InChIKey of 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The InChIKey is RXZIVJQQEIEMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6/c1-9-7-14(28-27-9)24-16-11-3-2-4-12(19)15(11)25-17(26-16)18(21,22)13-6-5-10(20)8-23-13/h2-8H,1H3,(H2,24,25,26,27,28).
What are the key properties of 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine has a molecular weight of 404.78 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 56848689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).