5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C24H17ClFN7O2 — CID 59353694

IUPAC5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H17ClFN7O2/c25-17-8-15(5-6-18(17)26)30-24-29-11-16(13-7-14(23(34)35)10-27-9-13)22(33-24)28-12-21-31-19-3-1-2-4-20(19)32-21/h1-11H,12H2,(H,31,32)(H,34,35)(H2,28,29,30,33)
InChIKeyIVQVUFKLVBOPJR-UHFFFAOYSA-N
MW489.90 g/mol
LogP5.26
Rot. Bonds7

About 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353694) has the molecular formula C24H17ClFN7O2 and a molecular weight of 489.90 g/mol. Its IUPAC name is 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353694
Molecular FormulaC24H17ClFN7O2
Molecular Weight489.90 g/mol
Exact Mass489.11
IUPAC Name5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H17ClFN7O2/c25-17-8-15(5-6-18(17)26)30-24-29-11-16(13-7-14(23(34)35)10-27-9-13)22(33-24)28-12-21-31-19-3-1-2-4-20(19)32-21/h1-11H,12H2,(H,31,32)(H,34,35)(H2,28,29,30,33)
InChIKeyIVQVUFKLVBOPJR-UHFFFAOYSA-N
XLogP5.26
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-5-chloro-6-(3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)nicotinic acid
CID 11649876
6-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-nicotinic acid
CID 44198732
1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[furo[3,4-b]pyridine-7,4'-piperidine]-5-one
CID 56603413
1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one
CID 56603464
4-[[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]methyl]benzoic acid
CID 71730102
6-[[2-(3,4-difluorophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145965086
6-[[2-[3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145965331
6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145977166
5-chloro-6-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)nicotinic acid
CID 72867799
5-chloro-6-{6-[(2-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinic acid
CID 56908331
methyl 5-chloro-6-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 10003336
6-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carboxylic acid
CID 11690103

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353694) is 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is IVQVUFKLVBOPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN7O2/c25-17-8-15(5-6-18(17)26)30-24-29-11-16(13-7-14(23(34)35)10-27-9-13)22(33-24)28-12-21-31-19-3-1-2-4-20(19)32-21/h1-11H,12H2,(H,31,32)(H,34,35)(H2,28,29,30,33).
What are the key properties of 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 489.90 g/mol, XLogP of 5.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).