4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate

C40H38Cl2F2N8O5 — CID 158687933

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)O.CO.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C20H18ClFN4O2.C19H16ClFN4O2.CH4O/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;1-10(2)13-9-23-17(12-7-11(20)3-4-15(12)21)25-18(13)24-16-5-6-22-8-14(16)19(26)27;1-2/h4-11H,1-3H3,(H,23,24,25,26);3-10H,1-2H3,(H,26,27)(H,22,23,24,25);2H,1H3
InChIKeyIFYZZLDPDVCTGB-UHFFFAOYSA-N
MW819.70 g/mol
LogP9.49
Rot. Bonds10

About 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 158687933) has the molecular formula C40H38Cl2F2N8O5 and a molecular weight of 819.70 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID158687933
Molecular FormulaC40H38Cl2F2N8O5
Molecular Weight819.70 g/mol
Exact Mass818.23
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)O.CO.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C20H18ClFN4O2.C19H16ClFN4O2.CH4O/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;1-10(2)13-9-23-17(12-7-11(20)3-4-15(12)21)25-18(13)24-16-5-6-22-8-14(16)19(26)27;1-2/h4-11H,1-3H3,(H,23,24,25,26);3-10H,1-2H3,(H,26,27)(H,22,23,24,25);2H,1H3
InChIKeyIFYZZLDPDVCTGB-UHFFFAOYSA-N
XLogP9.49
TPSA185.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.70
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-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
3-Pyridinecarboxylic acid, 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-
CID 11856492
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-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11527270
Ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11562745
5-Chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11657082
2-[4-[6-(3-Chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 11677711
4-[2-(5-Chloro-2-fluoro-phenyl)-pyrido[2,3-d]pyrimidin-4-ylamino]-nicotinic acid
CID 11856489
Methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 11856493

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 158687933) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)O.CO.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1C(C)C.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is IFYZZLDPDVCTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2.C19H16ClFN4O2.CH4O/c1-11(2)14-10-24-18(13-8-12(21)4-5-16(13)22)26-19(14)25-17-6-7-23-9-15(17)20(27)28-3;1-10(2)13-9-23-17(12-7-11(20)3-4-15(12)21)25-18(13)24-16-5-6-22-8-14(16)19(26)27;1-2/h4-11H,1-3H3,(H,23,24,25,26);3-10H,1-2H3,(H,26,27)(H,22,23,24,25);2H,1H3.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 819.70 g/mol, XLogP of 9.49, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 158687933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).