2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide

C24H25ClN6O3 — CID 11852114

IUPAC2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(Nc2ncc(NC(=O)c3ccc(O)cc3Cl)cn2)cc1
InChIInChI=1S/C24H25ClN6O3/c25-21-13-19(32)7-8-20(21)23(34)29-18-14-27-24(28-15-18)30-17-5-3-16(4-6-17)22(33)26-9-12-31-10-1-2-11-31/h3-8,13-15,32H,1-2,9-12H2,(H,26,33)(H,29,34)(H,27,28,30)
InChIKeyXLHPDRNMPJAKIY-UHFFFAOYSA-N
MW480.96 g/mol
LogP3.66
Rot. Bonds8

About 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide

2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide (PubChem CID 11852114) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
PubChem CID11852114
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(Nc2ncc(NC(=O)c3ccc(O)cc3Cl)cn2)cc1
InChIInChI=1S/C24H25ClN6O3/c25-21-13-19(32)7-8-20(21)23(34)29-18-14-27-24(28-15-18)30-17-5-3-16(4-6-17)22(33)26-9-12-31-10-1-2-11-31/h3-8,13-15,32H,1-2,9-12H2,(H,26,33)(H,29,34)(H,27,28,30)
InChIKeyXLHPDRNMPJAKIY-UHFFFAOYSA-N
XLogP3.66
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[5-[(5-hydroxy-2-methylbenzoyl)amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 143297900
2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
CID 11852117
4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58455626
2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide
CID 11852008
[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium
CID 163491843
2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfanyl)anilino]pyrimidin-5-yl]benzamide
CID 143609709
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(2-piperidin-1-ylethyl)benzamide
CID 59851112
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109253107
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610650
5,6-dichloro-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 60783145
5-hydroxy-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 63860872
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide (CID 11852114) is 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide is O=C(NCCN1CCCC1)c1ccc(Nc2ncc(NC(=O)c3ccc(O)cc3Cl)cn2)cc1.
What is the InChIKey of 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is XLHPDRNMPJAKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c25-21-13-19(32)7-8-20(21)23(34)29-18-14-27-24(28-15-18)30-17-5-3-16(4-6-17)22(33)26-9-12-31-10-1-2-11-31/h3-8,13-15,32H,1-2,9-12H2,(H,26,33)(H,29,34)(H,27,28,30).
What are the key properties of 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide?
2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 480.96 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 11852114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).