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

C32H39FN8O2 — CID 149034236

IUPAC2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=C(F)Cn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C32H39FN8O2/c1-22(33)21-40-29(42)25-20-34-30(37-28(25)41(40)27-7-5-6-26(36-27)31(2,3)43)35-23-8-10-24(11-9-23)39-18-14-32(15-19-39)12-16-38(4)17-13-32/h5-11,20,43H,1,12-19,21H2,2-4H3,(H,34,35,37)
InChIKeyQGIAYFPDKCXALX-UHFFFAOYSA-N
MW586.72 g/mol
LogP4.74
Rot. Bonds7

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

2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 149034236) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID149034236
Molecular FormulaC32H39FN8O2
Molecular Weight586.72 g/mol
Exact Mass586.32
IUPAC Name2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=C(F)Cn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C32H39FN8O2/c1-22(33)21-40-29(42)25-20-34-30(37-28(25)41(40)27-7-5-6-26(36-27)31(2,3)43)35-23-8-10-24(11-9-23)39-18-14-32(15-19-39)12-16-38(4)17-13-32/h5-11,20,43H,1,12-19,21H2,2-4H3,(H,34,35,37)
InChIKeyQGIAYFPDKCXALX-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 149034236) is 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is C=C(F)Cn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is QGIAYFPDKCXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O2/c1-22(33)21-40-29(42)25-20-34-30(37-28(25)41(40)27-7-5-6-26(36-27)31(2,3)43)35-23-8-10-24(11-9-23)39-18-14-32(15-19-39)12-16-38(4)17-13-32/h5-11,20,43H,1,12-19,21H2,2-4H3,(H,34,35,37).
What are the key properties of 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 586.72 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroprop-2-enyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 149034236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).