9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

C28H30N8O — CID 129139894

IUPAC9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCc1cc(N2CCC2)nn1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C28H30N8O/c1-18(2)25-22(7-5-12-29-25)26-30-16-23-27(31-26)35(28(37)33(23)4)17-20-8-10-21(11-9-20)36-19(3)15-24(32-36)34-13-6-14-34/h5,7-12,15-16,18H,6,13-14,17H2,1-4H3
InChIKeyVJJQMNCMDWKHFH-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.07
Rot. Bonds6

About 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129139894) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
PubChem CID129139894
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCc1cc(N2CCC2)nn1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C28H30N8O/c1-18(2)25-22(7-5-12-29-25)26-30-16-23-27(31-26)35(28(37)33(23)4)17-20-8-10-21(11-9-20)36-19(3)15-24(32-36)34-13-6-14-34/h5,7-12,15-16,18H,6,13-14,17H2,1-4H3
InChIKeyVJJQMNCMDWKHFH-UHFFFAOYSA-N
XLogP4.07
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129139894) is 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is Cc1cc(N2CCC2)nn1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is VJJQMNCMDWKHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-18(2)25-22(7-5-12-29-25)26-30-16-23-27(31-26)35(28(37)33(23)4)17-20-8-10-21(11-9-20)36-19(3)15-24(32-36)34-13-6-14-34/h5,7-12,15-16,18H,6,13-14,17H2,1-4H3.
What are the key properties of 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 494.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129139894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).