2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide

C26H25ClN6O3 — CID 91151214

IUPAC2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide
SMILESNC(=O)CN(c1cccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C26H25ClN6O3/c27-19-6-4-18(5-7-19)26(36)9-12-32(13-10-26)25(35)17-2-1-3-20(14-17)33(15-22(28)34)24-21-8-11-29-23(21)30-16-31-24/h1-8,11,14,16,36H,9-10,12-13,15H2,(H2,28,34)(H,29,30,31)
InChIKeyPWYHXDVERGICDU-UHFFFAOYSA-N
MW504.98 g/mol
LogP3.36
Rot. Bonds6

About 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide

2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide (PubChem CID 91151214) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide
PubChem CID91151214
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Name2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide
SMILESNC(=O)CN(c1cccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C26H25ClN6O3/c27-19-6-4-18(5-7-19)26(36)9-12-32(13-10-26)25(35)17-2-1-3-20(14-17)33(15-22(28)34)24-21-8-11-29-23(21)30-16-31-24/h1-8,11,14,16,36H,9-10,12-13,15H2,(H2,28,34)(H,29,30,31)
InChIKeyPWYHXDVERGICDU-UHFFFAOYSA-N
XLogP3.36
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
CID 90882130
N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
CID 91541198
[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 139511269
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 71704467
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(2,3-dimethyl-1,4-dihydroquinoxalin-6-yl)methanone
CID 91901458
[(7R)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118911512
3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139513327
2-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
CID 139527190
(4-ethynyl-3-fluorophenyl)-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 139526843
4-amino-N-[(4-chlorophenyl)-phenylmethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731529
(3R)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
CID 125442231
(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide (CID 91151214) is 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide is NC(=O)CN(c1cccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide?
The InChIKey is PWYHXDVERGICDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c27-19-6-4-18(5-7-19)26(36)9-12-32(13-10-26)25(35)17-2-1-3-20(14-17)33(15-22(28)34)24-21-8-11-29-23(21)30-16-31-24/h1-8,11,14,16,36H,9-10,12-13,15H2,(H2,28,34)(H,29,30,31).
What are the key properties of 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide?
2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide has a molecular weight of 504.98 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]acetamide is sourced from PubChem (CID 91151214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).