2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one

C23H25N7O — CID 155669483

IUPAC2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(C(C)C)cc4)c3)nc2n2ccnc12
InChIInChI=1S/C23H25N7O/c1-4-10-30-22(31)19-21(29-11-9-24-23(29)30)27-20(26-19)18-12-25-28(14-18)13-16-5-7-17(8-6-16)15(2)3/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,26,27)
InChIKeyXWHLVMHZRLQTDO-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.82
Rot. Bonds6

About 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one

2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one (PubChem CID 155669483) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
PubChem CID155669483
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(C(C)C)cc4)c3)nc2n2ccnc12
InChIInChI=1S/C23H25N7O/c1-4-10-30-22(31)19-21(29-11-9-24-23(29)30)27-20(26-19)18-12-25-28(14-18)13-16-5-7-17(8-6-16)15(2)3/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,26,27)
InChIKeyXWHLVMHZRLQTDO-UHFFFAOYSA-N
XLogP3.82
TPSA85.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one (CID 155669483) is 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(C(C)C)cc4)c3)nc2n2ccnc12.
What is the InChIKey of 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one?
The InChIKey is XWHLVMHZRLQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-4-10-30-22(31)19-21(29-11-9-24-23(29)30)27-20(26-19)18-12-25-28(14-18)13-16-5-7-17(8-6-16)15(2)3/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one?
2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one has a molecular weight of 415.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 155669483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).