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

C33H41FN8O2 — CID 146891317

IUPAC6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(CCF)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C33H41FN8O2/c1-4-17-41-30(43)26-23-35-31(38-29(26)42(41)28-7-5-6-27(37-28)32(2,3)44)36-24-8-10-25(11-9-24)40-20-14-33(15-21-40)12-18-39(19-13-33)22-16-34/h4-11,23,44H,1,12-22H2,2-3H3,(H,35,36,38)
InChIKeySZSOMSOADJMMDR-UHFFFAOYSA-N
MW600.74 g/mol
LogP4.79
Rot. Bonds9

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

6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 146891317) has the molecular formula C33H41FN8O2 and a molecular weight of 600.74 g/mol. Its IUPAC name is 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID146891317
Molecular FormulaC33H41FN8O2
Molecular Weight600.74 g/mol
Exact Mass600.33
IUPAC Name6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(CCF)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C33H41FN8O2/c1-4-17-41-30(43)26-23-35-31(38-29(26)42(41)28-7-5-6-27(37-28)32(2,3)44)36-24-8-10-25(11-9-24)40-20-14-33(15-21-40)12-18-39(19-13-33)22-16-34/h4-11,23,44H,1,12-22H2,2-3H3,(H,35,36,38)
InChIKeySZSOMSOADJMMDR-UHFFFAOYSA-N
XLogP4.79
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 54.79
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 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 146891317) is 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(CCF)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is SZSOMSOADJMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O2/c1-4-17-41-30(43)26-23-35-31(38-29(26)42(41)28-7-5-6-27(37-28)32(2,3)44)36-24-8-10-25(11-9-24)40-20-14-33(15-21-40)12-18-39(19-13-33)22-16-34/h4-11,23,44H,1,12-22H2,2-3H3,(H,35,36,38).
What are the key properties of 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 600.74 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[9-(2-fluoroethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 146891317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).