4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid

C23H28N6O3 — CID 146441155

IUPAC4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)O)CC2)cc(-n2ncc3cc(C)c(C4CCOCC4)cc32)n1
InChIInChI=1S/C23H28N6O3/c1-15-11-18-14-24-29(20(18)12-19(15)17-3-9-32-10-4-17)22-13-21(25-16(2)26-22)27-5-7-28(8-6-27)23(30)31/h11-14,17H,3-10H2,1-2H3,(H,30,31)
InChIKeyDZYDBUMOIIVXMH-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.13
Rot. Bonds3

About 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid

4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 146441155) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID146441155
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)O)CC2)cc(-n2ncc3cc(C)c(C4CCOCC4)cc32)n1
InChIInChI=1S/C23H28N6O3/c1-15-11-18-14-24-29(20(18)12-19(15)17-3-9-32-10-4-17)22-13-21(25-16(2)26-22)27-5-7-28(8-6-27)23(30)31/h11-14,17H,3-10H2,1-2H3,(H,30,31)
InChIKeyDZYDBUMOIIVXMH-UHFFFAOYSA-N
XLogP3.13
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 146441155) is 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1nc(N2CCN(C(=O)O)CC2)cc(-n2ncc3cc(C)c(C4CCOCC4)cc32)n1.
What is the InChIKey of 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is DZYDBUMOIIVXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-11-18-14-24-29(20(18)12-19(15)17-3-9-32-10-4-17)22-13-21(25-16(2)26-22)27-5-7-28(8-6-27)23(30)31/h11-14,17H,3-10H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid?
4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 436.52 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146441155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).