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

C28H34ClN13O — CID 158239220

IUPAC2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESO=C(CNc1cccc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1.c1nc(N[C@H]2CCCNC2)c2cn[nH]c2n1
InChIInChI=1S/C18H20ClN7O.C10H14N6/c19-12-3-1-4-13(7-12)20-9-16(27)26-6-2-5-14(10-26)24-17-15-8-23-25-18(15)22-11-21-17;1-2-7(4-11-3-1)15-9-8-5-14-16-10(8)13-6-12-9/h1,3-4,7-8,11,14,20H,2,5-6,9-10H2,(H2,21,22,23,24,25);5-7,11H,1-4H2,(H2,12,13,14,15,16)/t14-;7-/m00/s1
InChIKeyGFINYXCJJYXHCR-ZRTPRSAGSA-N
MW604.12 g/mol
LogP3.04
Rot. Bonds7

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

2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 158239220) has the molecular formula C28H34ClN13O and a molecular weight of 604.12 g/mol. Its IUPAC name is 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID158239220
Molecular FormulaC28H34ClN13O
Molecular Weight604.12 g/mol
Exact Mass603.27
IUPAC Name2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESO=C(CNc1cccc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1.c1nc(N[C@H]2CCCNC2)c2cn[nH]c2n1
InChIInChI=1S/C18H20ClN7O.C10H14N6/c19-12-3-1-4-13(7-12)20-9-16(27)26-6-2-5-14(10-26)24-17-15-8-23-25-18(15)22-11-21-17;1-2-7(4-11-3-1)15-9-8-5-14-16-10(8)13-6-12-9/h1,3-4,7-8,11,14,20H,2,5-6,9-10H2,(H2,21,22,23,24,25);5-7,11H,1-4H2,(H2,12,13,14,15,16)/t14-;7-/m00/s1
InChIKeyGFINYXCJJYXHCR-ZRTPRSAGSA-N
XLogP3.04
TPSA177.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.12
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

(2R)-1-[(3aS,7aR)-6-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylethanone
CID 168274958
4-[4-(3-chlorophenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 2422329
Btk IN-1
CID 50924632
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67066715
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R,4S)-4-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67066723
3-(3-chloro-5-fluoroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67986446
2-(3,5-dichloroanilino)-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 68064271
(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 68064412
1-[3-[[1-(4-Chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 1981599
(2S)-2-[(6-chloro-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70693851
2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide
CID 155513040
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)acetamide
CID 155536886

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 158239220) is 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is O=C(CNc1cccc(Cl)c1)N1CCC[C@H](Nc2ncnc3[nH]ncc23)C1.c1nc(N[C@H]2CCCNC2)c2cn[nH]c2n1.
What is the InChIKey of 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is GFINYXCJJYXHCR-ZRTPRSAGSA-N. The full InChI is InChI=1S/C18H20ClN7O.C10H14N6/c19-12-3-1-4-13(7-12)20-9-16(27)26-6-2-5-14(10-26)24-17-15-8-23-25-18(15)22-11-21-17;1-2-7(4-11-3-1)15-9-8-5-14-16-10(8)13-6-12-9/h1,3-4,7-8,11,14,20H,2,5-6,9-10H2,(H2,21,22,23,24,25);5-7,11H,1-4H2,(H2,12,13,14,15,16)/t14-;7-/m00/s1.
What are the key properties of 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 604.12 g/mol, XLogP of 3.04, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone;N-[(3S)-piperidin-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158239220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).