6-[4-[9-(2,2-difluoroethyl)-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

C33H40F2N8O2 — CID 149288820

IUPAC6-[4-[9-(2,2-difluoroethyl)-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(CC(F)F)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C33H40F2N8O2/c1-4-16-42-30(44)25-21-36-31(39-29(25)43(42)28-7-5-6-26(38-28)32(2,3)45)37-23-8-10-24(11-9-23)41-19-14-33(15-20-41)12-17-40(18-13-33)22-27(34)35/h4-11,21,27,45H,1,12-20,22H2,2-3H3,(H,36,37,39)
InChIKeyXUKXATVSQKXBDJ-UHFFFAOYSA-N
MW618.73 g/mol
LogP5.08
Rot. Bonds9

About 6-[4-[9-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 149288820) has the molecular formula C33H40F2N8O2 and a molecular weight of 618.73 g/mol. Its IUPAC name is 6-[4-[9-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 CID149288820
Molecular FormulaC33H40F2N8O2
Molecular Weight618.73 g/mol
Exact Mass618.32
IUPAC Name6-[4-[9-(2,2-difluoroethyl)-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(CC(F)F)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C33H40F2N8O2/c1-4-16-42-30(44)25-21-36-31(39-29(25)43(42)28-7-5-6-26(38-28)32(2,3)45)37-23-8-10-24(11-9-23)41-19-14-33(15-20-41)12-17-40(18-13-33)22-27(34)35/h4-11,21,27,45H,1,12-20,22H2,2-3H3,(H,36,37,39)
InChIKeyXUKXATVSQKXBDJ-UHFFFAOYSA-N
XLogP5.08
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 55.08
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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 149288820) is 6-[4-[9-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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(CC(F)F)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 6-[4-[9-(2,2-difluoroethyl)-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 XUKXATVSQKXBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N8O2/c1-4-16-42-30(44)25-21-36-31(39-29(25)43(42)28-7-5-6-26(38-28)32(2,3)45)37-23-8-10-24(11-9-23)41-19-14-33(15-20-41)12-17-40(18-13-33)22-27(34)35/h4-11,21,27,45H,1,12-20,22H2,2-3H3,(H,36,37,39).
What are the key properties of 6-[4-[9-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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 618.73 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[9-(2,2-difluoroethyl)-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 149288820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).