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

C23H26ClN5O — CID 153166615

IUPAC(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESO=C(C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C23H26ClN5O/c24-17-4-1-5-18(12-17)28-21(16-6-7-16)20(30)11-15-3-2-10-29(13-15)23-19-8-9-25-22(19)26-14-27-23/h1,4-5,8-9,12,14-16,21,28H,2-3,6-7,10-11,13H2,(H,25,26,27)/t15-,21+/m0/s1
InChIKeyWDJWAKRWUZPVCT-YCRPNKLZSA-N
MW423.95 g/mol
LogP4.68
Rot. Bonds7

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

(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 153166615) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
PubChem CID153166615
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESO=C(C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C23H26ClN5O/c24-17-4-1-5-18(12-17)28-21(16-6-7-16)20(30)11-15-3-2-10-29(13-15)23-19-8-9-25-22(19)26-14-27-23/h1,4-5,8-9,12,14-16,21,28H,2-3,6-7,10-11,13H2,(H,25,26,27)/t15-,21+/m0/s1
InChIKeyWDJWAKRWUZPVCT-YCRPNKLZSA-N
XLogP4.68
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one with MolForge

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Related Compounds

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CID 162105931
(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159172244
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
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CID 158841038
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CID 159412102
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CID 162266423
1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The IUPAC name of (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) is (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.
What is the SMILES notation for (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The canonical SMILES for (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is O=C(C[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cccc(Cl)c1)C1CC1.
What is the InChIKey of (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The InChIKey is WDJWAKRWUZPVCT-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H26ClN5O/c24-17-4-1-5-18(12-17)28-21(16-6-7-16)20(30)11-15-3-2-10-29(13-15)23-19-8-9-25-22(19)26-14-27-23/h1,4-5,8-9,12,14-16,21,28H,2-3,6-7,10-11,13H2,(H,25,26,27)/t15-,21+/m0/s1.
What are the key properties of (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 423.95 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 153166615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).