1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C24H25F2N9O — CID 134184739

IUPAC1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)F)C4)cc3)nc2n1-c1cccc(N)n1
InChIInChI=1S/C24H25F2N9O/c1-2-11-34-23(36)17-13-29-24(32-22(17)35(34)20-5-3-4-19(27)31-20)30-15-6-8-16(9-7-15)33-12-10-28-18(14-33)21(25)26/h2-9,13,18,21,28H,1,10-12,14H2,(H2,27,31)(H,29,30,32)
InChIKeyGUENGYCABPJIHN-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.53
Rot. Bonds7

About 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184739) has the molecular formula C24H25F2N9O and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184739
Molecular FormulaC24H25F2N9O
Molecular Weight493.52 g/mol
Exact Mass493.22
IUPAC Name1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)F)C4)cc3)nc2n1-c1cccc(N)n1
InChIInChI=1S/C24H25F2N9O/c1-2-11-34-23(36)17-13-29-24(32-22(17)35(34)20-5-3-4-19(27)31-20)30-15-6-8-16(9-7-15)33-12-10-28-18(14-33)21(25)26/h2-9,13,18,21,28H,1,10-12,14H2,(H2,27,31)(H,29,30,32)
InChIKeyGUENGYCABPJIHN-UHFFFAOYSA-N
XLogP2.53
TPSA118.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(3S)-3-methylpiperazin-1-yl]anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899206
1-[6-(2-fluoropyrimidin-5-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282477
1-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170974
1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 129091290
6-[4-(2,6-dimethylmorpholin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyridazin-3-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 170282894
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
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
6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282582
1-[6-(2-hydroxy-2-methylpropyl)-2-pyridinyl]-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67171722
6-[4-(4-acetylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 170282953
1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 156524054
2-[6-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]pyrimidine-5-carbonitrile
CID 170282647

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 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) is 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNC(C(F)F)C4)cc3)nc2n1-c1cccc(N)n1.
What is the InChIKey of 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is GUENGYCABPJIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9O/c1-2-11-34-23(36)17-13-29-24(32-22(17)35(34)20-5-3-4-19(27)31-20)30-15-6-8-16(9-7-15)33-12-10-28-18(14-33)21(25)26/h2-9,13,18,21,28H,1,10-12,14H2,(H2,27,31)(H,29,30,32).
What are the key properties of 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 493.52 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-pyridinyl)-6-[4-[3-(difluoromethyl)piperazin-1-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).