2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide

C18H18BrN9O2 — CID 51133590

IUPAC2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)Cn2cnc3c(c(Br)nn3C)c2=O)n1
InChIInChI=1S/C18H18BrN9O2/c1-9-5-10(2)22-18(21-9)28-12(6-11(3)24-28)23-13(29)7-27-8-20-16-14(17(27)30)15(19)25-26(16)4/h5-6,8H,7H2,1-4H3,(H,23,29)
InChIKeyJCQIBDVEMXCTHP-UHFFFAOYSA-N
MW472.31 g/mol
LogP1.43
Rot. Bonds4

About 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide

2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 51133590) has the molecular formula C18H18BrN9O2 and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
PubChem CID51133590
Molecular FormulaC18H18BrN9O2
Molecular Weight472.31 g/mol
Exact Mass471.08
IUPAC Name2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)Cn2cnc3c(c(Br)nn3C)c2=O)n1
InChIInChI=1S/C18H18BrN9O2/c1-9-5-10(2)22-18(21-9)28-12(6-11(3)24-28)23-13(29)7-27-8-20-16-14(17(27)30)15(19)25-26(16)4/h5-6,8H,7H2,1-4H3,(H,23,29)
InChIKeyJCQIBDVEMXCTHP-UHFFFAOYSA-N
XLogP1.43
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide (CID 51133590) is 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)Cn2cnc3c(c(Br)nn3C)c2=O)n1.
What is the InChIKey of 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is JCQIBDVEMXCTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN9O2/c1-9-5-10(2)22-18(21-9)28-12(6-11(3)24-28)23-13(29)7-27-8-20-16-14(17(27)30)15(19)25-26(16)4/h5-6,8H,7H2,1-4H3,(H,23,29).
What are the key properties of 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide?
2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 472.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 51133590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).