5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one

C18H17N9O — CID 155669481

IUPAC5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cncnc4)c3)nc2n2ccnc12
InChIInChI=1S/C18H17N9O/c1-2-4-27-17(28)14-16(26-5-3-21-18(26)27)24-15(23-14)13-8-22-25(10-13)9-12-6-19-11-20-7-12/h3,5-8,10-11H,2,4,9H2,1H3,(H,23,24)
InChIKeyOFXFDYKYPKCPGG-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.48
Rot. Bonds5

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

5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one (PubChem CID 155669481) has the molecular formula C18H17N9O and a molecular weight of 375.40 g/mol. Its IUPAC name is 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
PubChem CID155669481
Molecular FormulaC18H17N9O
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cncnc4)c3)nc2n2ccnc12
InChIInChI=1S/C18H17N9O/c1-2-4-27-17(28)14-16(26-5-3-21-18(26)27)24-15(23-14)13-8-22-25(10-13)9-12-6-19-11-20-7-12/h3,5-8,10-11H,2,4,9H2,1H3,(H,23,24)
InChIKeyOFXFDYKYPKCPGG-UHFFFAOYSA-N
XLogP1.48
TPSA111.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one (CID 155669481) is 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cncnc4)c3)nc2n2ccnc12.
What is the InChIKey of 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one?
The InChIKey is OFXFDYKYPKCPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N9O/c1-2-4-27-17(28)14-16(26-5-3-21-18(26)27)24-15(23-14)13-8-22-25(10-13)9-12-6-19-11-20-7-12/h3,5-8,10-11H,2,4,9H2,1H3,(H,23,24).
What are the key properties of 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one?
5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one has a molecular weight of 375.40 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[1-(pyrimidin-5-ylmethyl)pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 155669481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).