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

C33H42N8O3 — CID 146878405

IUPAC1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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)cc3OC)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C33H42N8O3/c1-6-16-40-30(42)24-22-34-31(37-29(24)41(40)28-9-7-8-27(36-28)32(2,3)43)35-25-11-10-23(21-26(25)44-5)39-19-14-33(15-20-39)12-17-38(4)18-13-33/h6-11,21-22,43H,1,12-20H2,2-5H3,(H,34,35,37)
InChIKeySRDSRXICBVXZQW-UHFFFAOYSA-N
MW598.75 g/mol
LogP4.45
Rot. Bonds8

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 146878405) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID146878405
Molecular FormulaC33H42N8O3
Molecular Weight598.75 g/mol
Exact Mass598.34
IUPAC Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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)cc3OC)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C33H42N8O3/c1-6-16-40-30(42)24-22-34-31(37-29(24)41(40)28-9-7-8-27(36-28)32(2,3)43)35-25-11-10-23(21-26(25)44-5)39-19-14-33(15-20-39)12-17-38(4)18-13-33/h6-11,21-22,43H,1,12-20H2,2-5H3,(H,34,35,37)
InChIKeySRDSRXICBVXZQW-UHFFFAOYSA-N
XLogP4.45
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 146878405) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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-[2-methoxy-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-[2-methoxy-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)cc3OC)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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 SRDSRXICBVXZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-6-16-40-30(42)24-22-34-31(37-29(24)41(40)28-9-7-8-27(36-28)32(2,3)43)35-25-11-10-23(21-26(25)44-5)39-19-14-33(15-20-39)12-17-38(4)18-13-33/h6-11,21-22,43H,1,12-20H2,2-5H3,(H,34,35,37).
What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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-[2-methoxy-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 598.75 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[2-methoxy-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 146878405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).