2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one

C24H23N7O — CID 129139905

IUPAC2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C24H23N7O/c1-15(2)21-19(6-4-11-25-21)22-26-14-20-23(29-22)31(24(32)28-20)16(3)17-7-9-18(10-8-17)30-13-5-12-27-30/h4-16H,1-3H3,(H,28,32)/t16-/m0/s1
InChIKeyILUXHTRBVQEFFR-INIZCTEOSA-N
MW425.50 g/mol
LogP4.10
Rot. Bonds5

About 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one

2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one (PubChem CID 129139905) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one
PubChem CID129139905
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C24H23N7O/c1-15(2)21-19(6-4-11-25-21)22-26-14-20-23(29-22)31(24(32)28-20)16(3)17-7-9-18(10-8-17)30-13-5-12-27-30/h4-16H,1-3H3,(H,28,32)/t16-/m0/s1
InChIKeyILUXHTRBVQEFFR-INIZCTEOSA-N
XLogP4.10
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one?
The IUPAC name of 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one (CID 129139905) is 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one is CC(C)c1ncccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(-n4cccn4)cc3)c2n1.
What is the InChIKey of 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one?
The InChIKey is ILUXHTRBVQEFFR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N7O/c1-15(2)21-19(6-4-11-25-21)22-26-14-20-23(29-22)31(24(32)28-20)16(3)17-7-9-18(10-8-17)30-13-5-12-27-30/h4-16H,1-3H3,(H,28,32)/t16-/m0/s1.
What are the key properties of 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one?
2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one has a molecular weight of 425.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one is sourced from PubChem (CID 129139905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).