1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea

C23H28N8O4 — CID 135522364

IUPAC1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea
SMILESCCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Nc4ccc(OC)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C23H28N8O4/c1-5-11-30-20-18(21(32)31(12-6-2)23(30)34)26-19(27-20)16-13-17(28-29(16)3)25-22(33)24-14-7-9-15(35-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3,(H,26,27)(H2,24,25,28,33)
InChIKeyWCJALXKMQWTMST-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.76
Rot. Bonds8

About 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea

1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 135522364) has the molecular formula C23H28N8O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID135522364
Molecular FormulaC23H28N8O4
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea
SMILESCCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Nc4ccc(OC)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C23H28N8O4/c1-5-11-30-20-18(21(32)31(12-6-2)23(30)34)26-19(27-20)16-13-17(28-29(16)3)25-22(33)24-14-7-9-15(35-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3,(H,26,27)(H2,24,25,28,33)
InChIKeyWCJALXKMQWTMST-UHFFFAOYSA-N
XLogP2.76
TPSA140.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea (CID 135522364) is 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea is CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Nc4ccc(OC)cc4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is WCJALXKMQWTMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O4/c1-5-11-30-20-18(21(32)31(12-6-2)23(30)34)26-19(27-20)16-13-17(28-29(16)3)25-22(33)24-14-7-9-15(35-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3,(H,26,27)(H2,24,25,28,33).
What are the key properties of 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea?
1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 480.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 135522364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).