6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

C39H32Cl2F6N10O6 — CID 157185311

IUPAC6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.O=C(O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H17ClF3N5O3.C19H15ClF3N5O3/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24;20-13-4-1-11(2-5-13)8-24-15-7-16(28-18(27-15)31-10-19(21,22)23)26-14-6-3-12(9-25-14)17(29)30/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29);1-7,9H,8,10H2,(H,29,30)(H2,24,25,26,27,28)
InChIKeyAPAXXOBIVAYAET-UHFFFAOYSA-N
MW921.64 g/mol
LogP9.13
Rot. Bonds16

About 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 157185311) has the molecular formula C39H32Cl2F6N10O6 and a molecular weight of 921.64 g/mol. Its IUPAC name is 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID157185311
Molecular FormulaC39H32Cl2F6N10O6
Molecular Weight921.64 g/mol
Exact Mass920.18
IUPAC Name6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.O=C(O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H17ClF3N5O3.C19H15ClF3N5O3/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24;20-13-4-1-11(2-5-13)8-24-15-7-16(28-18(27-15)31-10-19(21,22)23)26-14-6-3-12(9-25-14)17(29)30/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29);1-7,9H,8,10H2,(H,29,30)(H2,24,25,26,27,28)
InChIKeyAPAXXOBIVAYAET-UHFFFAOYSA-N
XLogP9.13
TPSA207.52 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.64
LogP ≤ 59.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
Methyl 4-[[2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11856229
Ethyl 4-[[2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11856490
3-Pyridinecarboxylic acid, 4-[[2-(5-chloro-2-fluorophenyl)-7-[methyl(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-4-yl]amino]-
CID 11856491
Methyl 4-[[7-[benzyl(methyl)amino]-2-(5-chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11989324
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-4-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353517
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353535
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353998
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354608
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-2-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354628
4-[2-(3-Chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 68647074
Methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 90389529

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 157185311) is 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.O=C(O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.
What is the InChIKey of 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is APAXXOBIVAYAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3.C19H15ClF3N5O3/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24;20-13-4-1-11(2-5-13)8-24-15-7-16(28-18(27-15)31-10-19(21,22)23)26-14-6-3-12(9-25-14)17(29)30/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29);1-7,9H,8,10H2,(H,29,30)(H2,24,25,26,27,28).
What are the key properties of 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 921.64 g/mol, XLogP of 9.13, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 157185311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).