8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C20H13ClF2N8 — CID 156556928

IUPAC8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccnc(-c2ccc(C(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C20H13ClF2N8/c1-30(16-6-7-24-18(27-16)11-2-5-14(17(22)23)25-9-11)19-13-4-3-12(21)8-15(13)31-10-26-29-20(31)28-19/h2-10,17H,1H3
InChIKeyXFTFRTDREWYQFU-UHFFFAOYSA-N
MW438.83 g/mol
LogP4.49
Rot. Bonds4

About 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556928) has the molecular formula C20H13ClF2N8 and a molecular weight of 438.83 g/mol. Its IUPAC name is 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556928
Molecular FormulaC20H13ClF2N8
Molecular Weight438.83 g/mol
Exact Mass438.09
IUPAC Name8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccnc(-c2ccc(C(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C20H13ClF2N8/c1-30(16-6-7-24-18(27-16)11-2-5-14(17(22)23)25-9-11)19-13-4-3-12(21)8-15(13)31-10-26-29-20(31)28-19/h2-10,17H,1H3
InChIKeyXFTFRTDREWYQFU-UHFFFAOYSA-N
XLogP4.49
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556928) is 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1ccnc(-c2ccc(C(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is XFTFRTDREWYQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N8/c1-30(16-6-7-24-18(27-16)11-2-5-14(17(22)23)25-9-11)19-13-4-3-12(21)8-15(13)31-10-26-29-20(31)28-19/h2-10,17H,1H3.
What are the key properties of 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 438.83 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).