1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C20H22ClN5O — CID 158841038

IUPAC1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESO=C(CNc1ccc(Cl)cc1)CC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H22ClN5O/c21-15-3-5-16(6-4-15)23-11-17(27)10-14-2-1-9-26(12-14)20-18-7-8-22-19(18)24-13-25-20/h3-8,13-14,23H,1-2,9-12H2,(H,22,24,25)
InChIKeyIYGBFOXHVUPYJX-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.90
Rot. Bonds6

About 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 158841038) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
PubChem CID158841038
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESO=C(CNc1ccc(Cl)cc1)CC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H22ClN5O/c21-15-3-5-16(6-4-15)23-11-17(27)10-14-2-1-9-26(12-14)20-18-7-8-22-19(18)24-13-25-20/h3-8,13-14,23H,1-2,9-12H2,(H,22,24,25)
InChIKeyIYGBFOXHVUPYJX-UHFFFAOYSA-N
XLogP3.90
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 148848863
1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158316127
1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one
CID 157444096
1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
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CID 162027678
1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160507503
N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide
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1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one
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2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 153166615

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The IUPAC name of 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 158841038) is 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.
What is the SMILES notation for 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The canonical SMILES for 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is O=C(CNc1ccc(Cl)cc1)CC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The InChIKey is IYGBFOXHVUPYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-15-3-5-16(6-4-15)23-11-17(27)10-14-2-1-9-26(12-14)20-18-7-8-22-19(18)24-13-25-20/h3-8,13-14,23H,1-2,9-12H2,(H,22,24,25).
What are the key properties of 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 383.88 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 158841038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).