1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea

C16H16N10O — CID 151976278

IUPAC1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncc3[nH]cnc3n2)n1
InChIInChI=1S/C16H16N10O/c1-9(2)26-8-20-25-14(26)10-4-3-5-12(21-10)22-16(27)24-15-17-6-11-13(23-15)19-7-18-11/h3-9H,1-2H3,(H3,17,18,19,21,22,23,24,27)
InChIKeyUBSRPCYTKJDJKN-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.23
Rot. Bonds4

About 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea

1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea (PubChem CID 151976278) has the molecular formula C16H16N10O and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea.

Molecular Properties

Compound Name1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea
PubChem CID151976278
Molecular FormulaC16H16N10O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncc3[nH]cnc3n2)n1
InChIInChI=1S/C16H16N10O/c1-9(2)26-8-20-25-14(26)10-4-3-5-12(21-10)22-16(27)24-15-17-6-11-13(23-15)19-7-18-11/h3-9H,1-2H3,(H3,17,18,19,21,22,23,24,27)
InChIKeyUBSRPCYTKJDJKN-UHFFFAOYSA-N
XLogP2.23
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea?
The IUPAC name of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea (CID 151976278) is 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea.
What is the SMILES notation for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea?
The canonical SMILES for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea is CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncc3[nH]cnc3n2)n1.
What is the InChIKey of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea?
The InChIKey is UBSRPCYTKJDJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N10O/c1-9(2)26-8-20-25-14(26)10-4-3-5-12(21-10)22-16(27)24-15-17-6-11-13(23-15)19-7-18-11/h3-9H,1-2H3,(H3,17,18,19,21,22,23,24,27).
What are the key properties of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea?
1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea has a molecular weight of 364.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(7H-purin-2-yl)urea is sourced from PubChem (CID 151976278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).