2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid

C17H25ClN8O2 — CID 118485148

IUPAC2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid
SMILESCn1ncc(Nc2nc(Cl)ncc2N2CCN(C(=O)O)C(C)(C(C)(C)C)C2)n1
InChIInChI=1S/C17H25ClN8O2/c1-16(2,3)17(4)10-25(6-7-26(17)15(27)28)11-8-19-14(18)22-13(11)21-12-9-20-24(5)23-12/h8-9H,6-7,10H2,1-5H3,(H,27,28)(H,19,21,22,23)
InChIKeyIOEOWFMKXZCBNM-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.61
Rot. Bonds3

About 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid

2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 118485148) has the molecular formula C17H25ClN8O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid
PubChem CID118485148
Molecular FormulaC17H25ClN8O2
Molecular Weight408.89 g/mol
Exact Mass408.18
IUPAC Name2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid
SMILESCn1ncc(Nc2nc(Cl)ncc2N2CCN(C(=O)O)C(C)(C(C)(C)C)C2)n1
InChIInChI=1S/C17H25ClN8O2/c1-16(2,3)17(4)10-25(6-7-26(17)15(27)28)11-8-19-14(18)22-13(11)21-12-9-20-24(5)23-12/h8-9H,6-7,10H2,1-5H3,(H,27,28)(H,19,21,22,23)
InChIKeyIOEOWFMKXZCBNM-UHFFFAOYSA-N
XLogP2.61
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid (CID 118485148) is 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid is Cn1ncc(Nc2nc(Cl)ncc2N2CCN(C(=O)O)C(C)(C(C)(C)C)C2)n1.
What is the InChIKey of 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is IOEOWFMKXZCBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN8O2/c1-16(2,3)17(4)10-25(6-7-26(17)15(27)28)11-8-19-14(18)22-13(11)21-12-9-20-24(5)23-12/h8-9H,6-7,10H2,1-5H3,(H,27,28)(H,19,21,22,23).
What are the key properties of 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid?
2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 408.89 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-chloro-4-[(2-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 118485148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).