5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid

C23H24ClFN6O4 — CID 59354715

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C23H24ClFN6O4/c1-23(2,3)35-22(34)28-7-6-27-19-16(13-8-14(20(32)33)11-26-10-13)12-29-21(31-19)30-15-4-5-18(25)17(24)9-15/h4-5,8-12H,6-7H2,1-3H3,(H,28,34)(H,32,33)(H2,27,29,30,31)
InChIKeyPEDQCHWNIFVCTO-UHFFFAOYSA-N
MW502.93 g/mol
LogP4.71
Rot. Bonds8

About 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354715) has the molecular formula C23H24ClFN6O4 and a molecular weight of 502.93 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354715
Molecular FormulaC23H24ClFN6O4
Molecular Weight502.93 g/mol
Exact Mass502.15
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C23H24ClFN6O4/c1-23(2,3)35-22(34)28-7-6-27-19-16(13-8-14(20(32)33)11-26-10-13)12-29-21(31-19)30-15-4-5-18(25)17(24)9-15/h4-5,8-12H,6-7H2,1-3H3,(H,28,34)(H,32,33)(H2,27,29,30,31)
InChIKeyPEDQCHWNIFVCTO-UHFFFAOYSA-N
XLogP4.71
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Chlorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 16033198
6-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 51036302
Synthesis of 4-[[2-amino-6-(5-chloro-2-fluoro-phenyl)-3-isopropenyl-4-pyridyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 118211146
2-[4-[2-(Butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 16033196
5-Chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinic acid
CID 54581187
2-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53009339
5-[(4-Chlorobenzoyl)amino]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53009347
4-[[4-(2-Acetamidoethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-chlorobenzoic acid
CID 21081100
4-[2-(5-Chloro-2-fluorophenyl)-5,6,7,8-tetrahydroquinazolin-4-ylamino]-nicotinic acid
CID 21104324
4-[2-(5-Chloro-2-fluorophenyl)-5-methyl-6,7-dihydro-5H-cyclopentapyrimidin-4-ylamino]-nicotinic acid
CID 21104327
methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate
CID 21300368
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274087

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354715) is 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is PEDQCHWNIFVCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O4/c1-23(2,3)35-22(34)28-7-6-27-19-16(13-8-14(20(32)33)11-26-10-13)12-29-21(31-19)30-15-4-5-18(25)17(24)9-15/h4-5,8-12H,6-7H2,1-3H3,(H,28,34)(H,32,33)(H2,27,29,30,31).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).