6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C24H25ClN8O — CID 172628882

IUPAC6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(Cl)cc3)nc2n1-c1cccc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C24H25ClN8O/c1-2-13-32-23(34)19-15-27-24(29-17-10-8-16(25)9-11-17)31-22(19)33(32)21-7-3-6-20(30-21)28-18-5-4-12-26-14-18/h2-3,6-11,15,18,26H,1,4-5,12-14H2,(H,28,30)(H,27,29,31)/t18-/m0/s1
InChIKeyHMDIXDFZKKPWLV-SFHVURJKSA-N
MW476.97 g/mol
LogP3.72
Rot. Bonds7

About 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172628882) has the molecular formula C24H25ClN8O and a molecular weight of 476.97 g/mol. Its IUPAC name is 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID172628882
Molecular FormulaC24H25ClN8O
Molecular Weight476.97 g/mol
Exact Mass476.18
IUPAC Name6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(Cl)cc3)nc2n1-c1cccc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C24H25ClN8O/c1-2-13-32-23(34)19-15-27-24(29-17-10-8-16(25)9-11-17)31-22(19)33(32)21-7-3-6-20(30-21)28-18-5-4-12-26-14-18/h2-3,6-11,15,18,26H,1,4-5,12-14H2,(H,28,30)(H,27,29,31)/t18-/m0/s1
InChIKeyHMDIXDFZKKPWLV-SFHVURJKSA-N
XLogP3.72
TPSA101.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromoanilino)-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 172628843
6-[(1-methylindazol-5-yl)amino]-1-[6-(piperidin-4-ylamino)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 172628754
N-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
CID 67171277
6-[(1-methylindazol-6-yl)amino]-1-(6-piperidin-4-yloxy-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 172628958
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 155451850
1-[6-(1-hydroxyethyl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537925
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(1-piperidin-4-ylpiperidin-4-yl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 169226213
1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 134184739
6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170315
6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydron;chloride
CID 146565998
1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537665
2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138537281

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 172628882) is 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(Cl)cc3)nc2n1-c1cccc(N[C@H]2CCCNC2)n1.
What is the InChIKey of 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is HMDIXDFZKKPWLV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25ClN8O/c1-2-13-32-23(34)19-15-27-24(29-17-10-8-16(25)9-11-17)31-22(19)33(32)21-7-3-6-20(30-21)28-18-5-4-12-26-14-18/h2-3,6-11,15,18,26H,1,4-5,12-14H2,(H,28,30)(H,27,29,31)/t18-/m0/s1.
What are the key properties of 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 476.97 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloroanilino)-1-[6-[[(3S)-piperidin-3-yl]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172628882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).