1-[5-fluoro-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

C32H39FN8O2 — CID 149065747

IUPAC1-[5-fluoro-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-c1ccc(F)c(C(C)(C)O)n1
InChIInChI=1S/C32H39FN8O2/c1-5-16-40-29(42)24-21-34-30(37-28(24)41(40)26-11-10-25(33)27(36-26)31(2,3)43)35-22-6-8-23(9-7-22)39-19-14-32(15-20-39)12-17-38(4)18-13-32/h5-11,21,43H,1,12-20H2,2-4H3,(H,34,35,37)
InChIKeyQMSNBCIKUALVKK-UHFFFAOYSA-N
MW586.72 g/mol
LogP4.59
Rot. Bonds7

About 1-[5-fluoro-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-[5-fluoro-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 149065747) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 1-[5-fluoro-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-[5-fluoro-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 CID149065747
Molecular FormulaC32H39FN8O2
Molecular Weight586.72 g/mol
Exact Mass586.32
IUPAC Name1-[5-fluoro-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-c1ccc(F)c(C(C)(C)O)n1
InChIInChI=1S/C32H39FN8O2/c1-5-16-40-29(42)24-21-34-30(37-28(24)41(40)26-11-10-25(33)27(36-26)31(2,3)43)35-22-6-8-23(9-7-22)39-19-14-32(15-20-39)12-17-38(4)18-13-32/h5-11,21,43H,1,12-20H2,2-4H3,(H,34,35,37)
InChIKeyQMSNBCIKUALVKK-UHFFFAOYSA-N
XLogP4.59
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.59
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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Related Compounds

MK 1775
CID 24856436
Azenosertib
CID 139467635
US11124518, Example 5
CID 137464159
1-[3-(2-Hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 24856612
Methyl 4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate
CID 129081124
US11124518, Example 6
CID 137463832
US11124518, Example 2
CID 137471926
US11124518, Example 12
CID 137471929
US11124518, Example 11
CID 137471984
Wee1-IN-3
CID 137471996
US11124518, Example 16
CID 137472006
US11124518, Example 13
CID 137472013

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-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-[5-fluoro-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 149065747) is 1-[5-fluoro-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-[5-fluoro-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-[5-fluoro-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-c1ccc(F)c(C(C)(C)O)n1.
What is the InChIKey of 1-[5-fluoro-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 QMSNBCIKUALVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O2/c1-5-16-40-29(42)24-21-34-30(37-28(24)41(40)26-11-10-25(33)27(36-26)31(2,3)43)35-22-6-8-23(9-7-22)39-19-14-32(15-20-39)12-17-38(4)18-13-32/h5-11,21,43H,1,12-20H2,2-4H3,(H,34,35,37).
What are the key properties of 1-[5-fluoro-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-[5-fluoro-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 586.72 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-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 149065747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).