8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C20H12ClF3N8 — CID 156556932

IUPAC8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccnc(-c2ccc(C(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C20H12ClF3N8/c1-31(16-4-5-25-18(28-16)10-2-3-14(17(23)24)26-8-10)19-11-6-13(22)12(21)7-15(11)32-9-27-30-20(32)29-19/h2-9,17H,1H3
InChIKeyLPNKDSBVDGKZHE-UHFFFAOYSA-N
MW456.82 g/mol
LogP4.63
Rot. Bonds4

About 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556932) has the molecular formula C20H12ClF3N8 and a molecular weight of 456.82 g/mol. Its IUPAC name is 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-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]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556932
Molecular FormulaC20H12ClF3N8
Molecular Weight456.82 g/mol
Exact Mass456.08
IUPAC Name8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccnc(-c2ccc(C(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C20H12ClF3N8/c1-31(16-4-5-25-18(28-16)10-2-3-14(17(23)24)26-8-10)19-11-6-13(22)12(21)7-15(11)32-9-27-30-20(32)29-19/h2-9,17H,1H3
InChIKeyLPNKDSBVDGKZHE-UHFFFAOYSA-N
XLogP4.63
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.82
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
13-Chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11212921
(3-Chloro-4-fluoro-phenyl)-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11681189
7-Chloro-4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223299
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)butane-1,4-diamine
CID 70691269
7-chloro-N-[4-fluoro-3-[[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]phenyl]quinolin-4-amine
CID 71737249
Mao-B-IN-4
CID 168290376
4-(3-(4-chloro-3-fluorobenzyl)-5-methyl-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146400
[(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276112
4-(3-(4-chloro-3-fluorobenzyl)-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 136996837
4-[(5R)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713229
4-[(5S)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145995626

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-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]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556932) is 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-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]-7-fluoro-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]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1ccnc(-c2ccc(C(F)F)nc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is LPNKDSBVDGKZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N8/c1-31(16-4-5-25-18(28-16)10-2-3-14(17(23)24)26-8-10)19-11-6-13(22)12(21)7-15(11)32-9-27-30-20(32)29-19/h2-9,17H,1H3.
What are the key properties of 8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[2-[6-(difluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 456.82 g/mol, XLogP of 4.63, 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]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).