1-[6-(1-hydroxycyclobutyl)-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

C33H40N8O2 — CID 147962742

IUPAC1-[6-(1-hydroxycyclobutyl)-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-c1cccc(C2(O)CCC2)n1
InChIInChI=1S/C33H40N8O2/c1-3-18-40-30(42)26-23-34-31(37-29(26)41(40)28-7-4-6-27(36-28)33(43)12-5-13-33)35-24-8-10-25(11-9-24)39-21-16-32(17-22-39)14-19-38(2)20-15-32/h3-4,6-11,23,43H,1,5,12-22H2,2H3,(H,34,35,37)
InChIKeyIPUNBDDCJAZAQD-UHFFFAOYSA-N
MW580.74 g/mol
LogP4.59
Rot. Bonds7

About 1-[6-(1-hydroxycyclobutyl)-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-[6-(1-hydroxycyclobutyl)-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 147962742) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 1-[6-(1-hydroxycyclobutyl)-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-[6-(1-hydroxycyclobutyl)-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 CID147962742
Molecular FormulaC33H40N8O2
Molecular Weight580.74 g/mol
Exact Mass580.33
IUPAC Name1-[6-(1-hydroxycyclobutyl)-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-c1cccc(C2(O)CCC2)n1
InChIInChI=1S/C33H40N8O2/c1-3-18-40-30(42)26-23-34-31(37-29(26)41(40)28-7-4-6-27(36-28)33(43)12-5-13-33)35-24-8-10-25(11-9-24)39-21-16-32(17-22-39)14-19-38(2)20-15-32/h3-4,6-11,23,43H,1,5,12-22H2,2H3,(H,34,35,37)
InChIKeyIPUNBDDCJAZAQD-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 ≤ 500580.74
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-hydroxycyclobutyl)-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-[6-(1-hydroxycyclobutyl)-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 147962742) is 1-[6-(1-hydroxycyclobutyl)-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-[6-(1-hydroxycyclobutyl)-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-[6-(1-hydroxycyclobutyl)-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-c1cccc(C2(O)CCC2)n1.
What is the InChIKey of 1-[6-(1-hydroxycyclobutyl)-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 IPUNBDDCJAZAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O2/c1-3-18-40-30(42)26-23-34-31(37-29(26)41(40)28-7-4-6-27(36-28)33(43)12-5-13-33)35-24-8-10-25(11-9-24)39-21-16-32(17-22-39)14-19-38(2)20-15-32/h3-4,6-11,23,43H,1,5,12-22H2,2H3,(H,34,35,37).
What are the key properties of 1-[6-(1-hydroxycyclobutyl)-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-[6-(1-hydroxycyclobutyl)-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 580.74 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-[6-(1-hydroxycyclobutyl)-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 147962742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).