N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide

C22H29N7O — CID 91217965

IUPACN-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCC(N(c2ncc3n[nH]nc3n2)c2ccccc2C(C)(C)C)C1
InChIInChI=1S/C22H29N7O/c1-14(30)24-15-8-7-9-16(12-15)29(19-11-6-5-10-17(19)22(2,3)4)21-23-13-18-20(25-21)27-28-26-18/h5-6,10-11,13,15-16H,7-9,12H2,1-4H3,(H,24,30)(H,23,25,26,27,28)
InChIKeyZZRMEUGGDWJKCZ-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.63
Rot. Bonds4

About N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide

N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide (PubChem CID 91217965) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide
PubChem CID91217965
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC NameN-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCC(N(c2ncc3n[nH]nc3n2)c2ccccc2C(C)(C)C)C1
InChIInChI=1S/C22H29N7O/c1-14(30)24-15-8-7-9-16(12-15)29(19-11-6-5-10-17(19)22(2,3)4)21-23-13-18-20(25-21)27-28-26-18/h5-6,10-11,13,15-16H,7-9,12H2,1-4H3,(H,24,30)(H,23,25,26,27,28)
InChIKeyZZRMEUGGDWJKCZ-UHFFFAOYSA-N
XLogP3.63
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide 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 N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide?
The IUPAC name of N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide (CID 91217965) is N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide.
What is the SMILES notation for N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide?
The canonical SMILES for N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide is CC(=O)NC1CCCC(N(c2ncc3n[nH]nc3n2)c2ccccc2C(C)(C)C)C1.
What is the InChIKey of N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide?
The InChIKey is ZZRMEUGGDWJKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-14(30)24-15-8-7-9-16(12-15)29(19-11-6-5-10-17(19)22(2,3)4)21-23-13-18-20(25-21)27-28-26-18/h5-6,10-11,13,15-16H,7-9,12H2,1-4H3,(H,24,30)(H,23,25,26,27,28).
What are the key properties of N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide?
N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-N-(2H-triazolo[4,5-d]pyrimidin-5-yl)anilino]cyclohexyl]acetamide is sourced from PubChem (CID 91217965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).