2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

C18H20ClN7O — CID 118906710

IUPAC2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESO=C(CNc1ccc(Cl)cc1)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1
InChIInChI=1S/C18H20ClN7O/c19-12-3-5-13(6-4-12)20-9-16(27)26-7-1-2-14(10-26)24-17-15-8-23-25-18(15)22-11-21-17/h3-6,8,11,14,20H,1-2,7,9-10H2,(H2,21,22,23,24,25)/t14-/m0/s1
InChIKeyWTUYLTVQFQCIOJ-AWEZNQCLSA-N
MW385.86 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 118906710) has the molecular formula C18H20ClN7O and a molecular weight of 385.86 g/mol. Its IUPAC name is 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
PubChem CID118906710
Molecular FormulaC18H20ClN7O
Molecular Weight385.86 g/mol
Exact Mass385.14
IUPAC Name2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESO=C(CNc1ccc(Cl)cc1)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1
InChIInChI=1S/C18H20ClN7O/c19-12-3-5-13(6-4-12)20-9-16(27)26-7-1-2-14(10-26)24-17-15-8-23-25-18(15)22-11-21-17/h3-6,8,11,14,20H,1-2,7,9-10H2,(H2,21,22,23,24,25)/t14-/m0/s1
InChIKeyWTUYLTVQFQCIOJ-AWEZNQCLSA-N
XLogP2.52
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (CID 118906710) is 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is O=C(CNc1ccc(Cl)cc1)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1.
What is the InChIKey of 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The InChIKey is WTUYLTVQFQCIOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClN7O/c19-12-3-5-13(6-4-12)20-9-16(27)26-7-1-2-14(10-26)24-17-15-8-23-25-18(15)22-11-21-17/h3-6,8,11,14,20H,1-2,7,9-10H2,(H2,21,22,23,24,25)/t14-/m0/s1.
What are the key properties of 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 385.86 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 118906710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).