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

C29H29N9O — CID 170282659

IUPAC6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIInChI=1S/C29H29N9O/c1-3-16-37-28(39)23-19-32-29(33-22-10-8-20(9-11-22)21-12-17-36(2)18-13-21)35-27(23)38(37)25-7-4-6-24(34-25)26-30-14-5-15-31-26/h3-11,14-15,19,21H,1,12-13,16-18H2,2H3,(H,32,33,35)
InChIKeyUXVHPBOCBHCAMA-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.17
Rot. Bonds7

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

6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170282659) has the molecular formula C29H29N9O and a molecular weight of 519.61 g/mol. Its IUPAC name is 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID170282659
Molecular FormulaC29H29N9O
Molecular Weight519.61 g/mol
Exact Mass519.25
IUPAC Name6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIInChI=1S/C29H29N9O/c1-3-16-37-28(39)23-19-32-29(33-22-10-8-20(9-11-22)21-12-17-36(2)18-13-21)35-27(23)38(37)25-7-4-6-24(34-25)26-30-14-5-15-31-26/h3-11,14-15,19,21H,1,12-13,16-18H2,2H3,(H,32,33,35)
InChIKeyUXVHPBOCBHCAMA-UHFFFAOYSA-N
XLogP4.17
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 170282659) is 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1.
What is the InChIKey of 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is UXVHPBOCBHCAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O/c1-3-16-37-28(39)23-19-32-29(33-22-10-8-20(9-11-22)21-12-17-36(2)18-13-21)35-27(23)38(37)25-7-4-6-24(34-25)26-30-14-5-15-31-26/h3-11,14-15,19,21H,1,12-13,16-18H2,2H3,(H,32,33,35).
What are the key properties of 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 519.61 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-(6-pyrimidin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170282659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).