1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one

C28H29F3N8O3 — CID 87295186

IUPAC1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)C(F)(F)F)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C28H29F3N8O3/c1-4-12-38-24(40)20-17-32-26(35-23(20)39(38)22-7-5-6-21(34-22)27(2,3)42)33-18-8-10-19(11-9-18)36-13-15-37(16-14-36)25(41)28(29,30)31/h4-11,17,42H,1,12-16H2,2-3H3,(H,32,33,35)
InChIKeyLRRUTYBOIPFSHM-UHFFFAOYSA-N
MW582.59 g/mol
LogP3.35
Rot. Bonds7

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 87295186) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID87295186
Molecular FormulaC28H29F3N8O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)C(F)(F)F)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C28H29F3N8O3/c1-4-12-38-24(40)20-17-32-26(35-23(20)39(38)22-7-5-6-21(34-22)27(2,3)42)33-18-8-10-19(11-9-18)36-13-15-37(16-14-36)25(41)28(29,30)31/h4-11,17,42H,1,12-16H2,2-3H3,(H,32,33,35)
InChIKeyLRRUTYBOIPFSHM-UHFFFAOYSA-N
XLogP3.35
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 87295186) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)C(F)(F)F)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is LRRUTYBOIPFSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c1-4-12-38-24(40)20-17-32-26(35-23(20)39(38)22-7-5-6-21(34-22)27(2,3)42)33-18-8-10-19(11-9-18)36-13-15-37(16-14-36)25(41)28(29,30)31/h4-11,17,42H,1,12-16H2,2-3H3,(H,32,33,35).
What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 582.59 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 87295186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).