1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C32H40N8O2 — CID 146775183

IUPAC1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C32H40N8O2/c1-5-17-39-29(41)25-22-33-30(36-28(25)40(39)27-8-6-7-26(35-27)31(2,3)42)34-23-9-11-24(12-10-23)38-20-15-32(16-21-38)13-18-37(4)19-14-32/h5-12,22,42H,1,13-21H2,2-4H3,(H,33,34,36)
InChIKeyRSOXPMOTKNWYOP-UHFFFAOYSA-N
MW568.73 g/mol
LogP4.45
Rot. Bonds7

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 146775183) has the molecular formula C32H40N8O2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID146775183
Molecular FormulaC32H40N8O2
Molecular Weight568.73 g/mol
Exact Mass568.33
IUPAC Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C32H40N8O2/c1-5-17-39-29(41)25-22-33-30(36-28(25)40(39)27-8-6-7-26(35-27)31(2,3)42)34-23-9-11-24(12-10-23)38-20-15-32(16-21-38)13-18-37(4)19-14-32/h5-12,22,42H,1,13-21H2,2-4H3,(H,33,34,36)
InChIKeyRSOXPMOTKNWYOP-UHFFFAOYSA-N
XLogP4.45
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 54.45
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]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 146775183) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is RSOXPMOTKNWYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O2/c1-5-17-39-29(41)25-22-33-30(36-28(25)40(39)27-8-6-7-26(35-27)31(2,3)42)34-23-9-11-24(12-10-23)38-20-15-32(16-21-38)13-18-37(4)19-14-32/h5-12,22,42H,1,13-21H2,2-4H3,(H,33,34,36).
What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 568.73 g/mol, XLogP of 4.45, 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]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 146775183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).