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

C19H20Cl2N6O — CID 51000928

IUPAC2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cccc(Cl)c1Cl)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20Cl2N6O/c20-14-4-1-5-15(17(14)21)23-9-16(28)26-12-3-2-8-27(10-12)19-13-6-7-22-18(13)24-11-25-19/h1,4-7,11-12,23H,2-3,8-10H2,(H,26,28)(H,22,24,25)
InChIKeyGHEDEGUNZMWPHE-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.46
Rot. Bonds5

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

2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 51000928) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID51000928
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cccc(Cl)c1Cl)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20Cl2N6O/c20-14-4-1-5-15(17(14)21)23-9-16(28)26-12-3-2-8-27(10-12)19-13-6-7-22-18(13)24-11-25-19/h1,4-7,11-12,23H,2-3,8-10H2,(H,26,28)(H,22,24,25)
InChIKeyGHEDEGUNZMWPHE-UHFFFAOYSA-N
XLogP3.46
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564702
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-(5-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001249
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
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
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001508
1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
CID 67067008

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 51000928) is 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(CNc1cccc(Cl)c1Cl)NC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is GHEDEGUNZMWPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c20-14-4-1-5-15(17(14)21)23-9-16(28)26-12-3-2-8-27(10-12)19-13-6-7-22-18(13)24-11-25-19/h1,4-7,11-12,23H,2-3,8-10H2,(H,26,28)(H,22,24,25).
What are the key properties of 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 419.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 51000928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).