5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide

C21H18ClFN8O — CID 59353216

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1
InChIInChI=1S/C21H18ClFN8O/c22-17-6-14(1-2-18(17)23)30-21-28-10-16(12-5-13(19(24)32)8-25-7-12)20(31-21)27-4-3-15-9-26-11-29-15/h1-2,5-11H,3-4H2,(H2,24,32)(H,26,29)(H2,27,28,30,31)
InChIKeyXAGLFKQEMNUWIG-UHFFFAOYSA-N
MW452.88 g/mol
LogP3.55
Rot. Bonds8

About 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide

5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide (PubChem CID 59353216) has the molecular formula C21H18ClFN8O and a molecular weight of 452.88 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
PubChem CID59353216
Molecular FormulaC21H18ClFN8O
Molecular Weight452.88 g/mol
Exact Mass452.13
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1
InChIInChI=1S/C21H18ClFN8O/c22-17-6-14(1-2-18(17)23)30-21-28-10-16(12-5-13(19(24)32)8-25-7-12)20(31-21)27-4-3-15-9-26-11-29-15/h1-2,5-11H,3-4H2,(H2,24,32)(H,26,29)(H2,27,28,30,31)
InChIKeyXAGLFKQEMNUWIG-UHFFFAOYSA-N
XLogP3.55
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353716
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354185
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(3-methylimidazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354050
5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide
CID 59354025
5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 59353417
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 143967320
5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 87528910
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 68607454

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide (CID 59353216) is 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide is NC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide?
The InChIKey is XAGLFKQEMNUWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN8O/c22-17-6-14(1-2-18(17)23)30-21-28-10-16(12-5-13(19(24)32)8-25-7-12)20(31-21)27-4-3-15-9-26-11-29-15/h1-2,5-11H,3-4H2,(H2,24,32)(H,26,29)(H2,27,28,30,31).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide?
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide has a molecular weight of 452.88 g/mol, XLogP of 3.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59353216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).