7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine

C18H12ClF4N5O — CID 170594924

IUPAC7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine
SMILESC#Cc1nc(-c2cc(N)c(Cl)c(C)c2C(F)(F)F)c(F)c2nc(OC)nc(N)c12
InChIInChI=1S/C18H12ClF4N5O/c1-4-9-10-15(27-17(29-3)28-16(10)25)13(20)14(26-9)7-5-8(24)12(19)6(2)11(7)18(21,22)23/h1,5H,24H2,2-3H3,(H2,25,27,28)
InChIKeyXUGCIMGFFODJCY-UHFFFAOYSA-N
MW425.77 g/mol
LogP3.97
Rot. Bonds2

About 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine

7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170594924) has the molecular formula C18H12ClF4N5O and a molecular weight of 425.77 g/mol. Its IUPAC name is 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine
PubChem CID170594924
Molecular FormulaC18H12ClF4N5O
Molecular Weight425.77 g/mol
Exact Mass425.07
IUPAC Name7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine
SMILESC#Cc1nc(-c2cc(N)c(Cl)c(C)c2C(F)(F)F)c(F)c2nc(OC)nc(N)c12
InChIInChI=1S/C18H12ClF4N5O/c1-4-9-10-15(27-17(29-3)28-16(10)25)13(20)14(26-9)7-5-8(24)12(19)6(2)11(7)18(21,22)23/h1,5H,24H2,2-3H3,(H2,25,27,28)
InChIKeyXUGCIMGFFODJCY-UHFFFAOYSA-N
XLogP3.97
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.77
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(6-Chloro-2-methoxy-8-methyl-4-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;ethane
CID 163754498
N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane
CID 170594239
6-(6-Chloro-2-methoxy-8-methyl-4-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 163754499
6-(6-Chloro-8-fluoro-2-methoxy-4,5-dimethylquinazolin-7-yl)-5-(1,1-difluoroethyl)-4-methylpyridin-2-amine
CID 164875836
6-(6-Chloro-8-fluoro-2-methoxy-4-propan-2-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 168962079
4-[5-Chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
CID 170583554
N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine
CID 170594240
7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-N-(azetidin-2-ylmethyl)-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-amine
CID 170594506
2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline
CID 170594726

Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine (CID 170594924) is 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine is C#Cc1nc(-c2cc(N)c(Cl)c(C)c2C(F)(F)F)c(F)c2nc(OC)nc(N)c12.
What is the InChIKey of 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is XUGCIMGFFODJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N5O/c1-4-9-10-15(27-17(29-3)28-16(10)25)13(20)14(26-9)7-5-8(24)12(19)6(2)11(7)18(21,22)23/h1,5H,24H2,2-3H3,(H2,25,27,28).
What are the key properties of 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine?
7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 425.77 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-amino-4-chloro-3-methyl-2-(trifluoromethyl)phenyl]-5-ethynyl-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170594924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).