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

C34H44N8O3 — CID 148626403

IUPAC1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(2-methoxyethyl)-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(CCOC)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C34H44N8O3/c1-5-17-41-31(43)27-24-35-32(38-30(27)42(41)29-8-6-7-28(37-29)33(2,3)44)36-25-9-11-26(12-10-25)40-20-15-34(16-21-40)13-18-39(19-14-34)22-23-45-4/h5-12,24,44H,1,13-23H2,2-4H3,(H,35,36,38)
InChIKeyNHHAGSRCWRIHEO-UHFFFAOYSA-N
MW612.78 g/mol
LogP4.46
Rot. Bonds10

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(2-methoxyethyl)-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-[4-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 148626403) has the molecular formula C34H44N8O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(2-methoxyethyl)-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-[4-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID148626403
Molecular FormulaC34H44N8O3
Molecular Weight612.78 g/mol
Exact Mass612.35
IUPAC Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(2-methoxyethyl)-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(CCOC)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C34H44N8O3/c1-5-17-41-31(43)27-24-35-32(38-30(27)42(41)29-8-6-7-28(37-29)33(2,3)44)36-25-9-11-26(12-10-25)40-20-15-34(16-21-40)13-18-39(19-14-34)22-23-45-4/h5-12,24,44H,1,13-23H2,2-4H3,(H,35,36,38)
InChIKeyNHHAGSRCWRIHEO-UHFFFAOYSA-N
XLogP4.46
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(2-methoxyethyl)-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-[4-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 148626403) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(2-methoxyethyl)-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-[4-[9-(2-methoxyethyl)-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-[4-[9-(2-methoxyethyl)-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(CCOC)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NHHAGSRCWRIHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O3/c1-5-17-41-31(43)27-24-35-32(38-30(27)42(41)29-8-6-7-28(37-29)33(2,3)44)36-25-9-11-26(12-10-25)40-20-15-34(16-21-40)13-18-39(19-14-34)22-23-45-4/h5-12,24,44H,1,13-23H2,2-4H3,(H,35,36,38).
What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[9-(2-methoxyethyl)-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-[4-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 612.78 g/mol, XLogP of 4.46, 10 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-[4-[9-(2-methoxyethyl)-3,9-diazaspiro[5.5]undecan-3-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 148626403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).