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

C17H11ClF3N7 — CID 56848759

IUPAC8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ncc(F)cn3)nc3c(Cl)cccc23)n[nH]1
InChIInChI=1S/C17H11ClF3N7/c1-8-5-12(28-27-8)24-14-10-3-2-4-11(18)13(10)25-16(26-14)17(20,21)15-22-6-9(19)7-23-15/h2-7H,1H3,(H2,24,25,26,27,28)
InChIKeyAVYNZYUHAHIQFN-UHFFFAOYSA-N
MW405.77 g/mol
LogP4.13
Rot. Bonds4

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

8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 56848759) has the molecular formula C17H11ClF3N7 and a molecular weight of 405.77 g/mol. Its IUPAC name is 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
PubChem CID56848759
Molecular FormulaC17H11ClF3N7
Molecular Weight405.77 g/mol
Exact Mass405.07
IUPAC Name8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ncc(F)cn3)nc3c(Cl)cccc23)n[nH]1
InChIInChI=1S/C17H11ClF3N7/c1-8-5-12(28-27-8)24-14-10-3-2-4-11(18)13(10)25-16(26-14)17(20,21)15-22-6-9(19)7-23-15/h2-7H,1H3,(H2,24,25,26,27,28)
InChIKeyAVYNZYUHAHIQFN-UHFFFAOYSA-N
XLogP4.13
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The IUPAC name of 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 56848759) is 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ncc(F)cn3)nc3c(Cl)cccc23)n[nH]1.
What is the InChIKey of 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The InChIKey is AVYNZYUHAHIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N7/c1-8-5-12(28-27-8)24-14-10-3-2-4-11(18)13(10)25-16(26-14)17(20,21)15-22-6-9(19)7-23-15/h2-7H,1H3,(H2,24,25,26,27,28).
What are the key properties of 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine has a molecular weight of 405.77 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[difluoro-(5-fluoropyrimidin-2-yl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 56848759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).