2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C19H21ClN6O — CID 124564702

IUPAC2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1ccccc1Cl)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H21ClN6O/c20-15-5-1-2-6-16(15)22-10-17(27)25-13-4-3-9-26(11-13)19-14-7-8-21-18(14)23-12-24-19/h1-2,5-8,12-13,22H,3-4,9-11H2,(H,25,27)(H,21,23,24)/t13-/m0/s1
InChIKeyGQEXNWLCBQBLHH-ZDUSSCGKSA-N
MW384.87 g/mol
LogP2.81
Rot. Bonds5

About 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 124564702) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID124564702
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1ccccc1Cl)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H21ClN6O/c20-15-5-1-2-6-16(15)22-10-17(27)25-13-4-3-9-26(11-13)19-14-7-8-21-18(14)23-12-24-19/h1-2,5-8,12-13,22H,3-4,9-11H2,(H,25,27)(H,21,23,24)/t13-/m0/s1
InChIKeyGQEXNWLCBQBLHH-ZDUSSCGKSA-N
XLogP2.81
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51000928
2-(5-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001249
2-(7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-2-ylamino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 123895017
2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564746
2-(3,5-difluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001507
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001508
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(3-sulfamoylanilino)acetamide
CID 124564707
1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
CID 67067008
N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide
CID 159689059

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 124564702) is 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(CNc1ccccc1Cl)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is GQEXNWLCBQBLHH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN6O/c20-15-5-1-2-6-16(15)22-10-17(27)25-13-4-3-9-26(11-13)19-14-7-8-21-18(14)23-12-24-19/h1-2,5-8,12-13,22H,3-4,9-11H2,(H,25,27)(H,21,23,24)/t13-/m0/s1.
What are the key properties of 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 384.87 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 124564702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).