N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide

C20H31N7O — CID 25269221

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
SMILESCCc1cnc(N2CCCN(C(=O)Nc3cc(C(C)(C)C)nn3C)CC2)nc1
InChIInChI=1S/C20H31N7O/c1-6-15-13-21-18(22-14-15)26-8-7-9-27(11-10-26)19(28)23-17-12-16(20(2,3)4)24-25(17)5/h12-14H,6-11H2,1-5H3,(H,23,28)
InChIKeyQBSGSPIALNPOAT-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.81
Rot. Bonds3

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 25269221) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID25269221
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
SMILESCCc1cnc(N2CCCN(C(=O)Nc3cc(C(C)(C)C)nn3C)CC2)nc1
InChIInChI=1S/C20H31N7O/c1-6-15-13-21-18(22-14-15)26-8-7-9-27(11-10-26)19(28)23-17-12-16(20(2,3)4)24-25(17)5/h12-14H,6-11H2,1-5H3,(H,23,28)
InChIKeyQBSGSPIALNPOAT-UHFFFAOYSA-N
XLogP2.81
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide 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-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide (CID 25269221) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide is CCc1cnc(N2CCCN(C(=O)Nc3cc(C(C)(C)C)nn3C)CC2)nc1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is QBSGSPIALNPOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-6-15-13-21-18(22-14-15)26-8-7-9-27(11-10-26)19(28)23-17-12-16(20(2,3)4)24-25(17)5/h12-14H,6-11H2,1-5H3,(H,23,28).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 385.52 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 25269221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).