N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide

C17H23N7O2 — CID 131689134

IUPACN-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
SMILESCC(C)NC(=O)C1CN(C(=O)CCc2cncnc2)Cc2ncnn2C1
InChIInChI=1S/C17H23N7O2/c1-12(2)22-17(26)14-7-23(9-15-20-11-21-24(15)8-14)16(25)4-3-13-5-18-10-19-6-13/h5-6,10-12,14H,3-4,7-9H2,1-2H3,(H,22,26)
InChIKeyRDFPGHDEBJEBKC-UHFFFAOYSA-N
MW357.42 g/mol
LogP0.18
Rot. Bonds5

About N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide

N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide (PubChem CID 131689134) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
PubChem CID131689134
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC NameN-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
SMILESCC(C)NC(=O)C1CN(C(=O)CCc2cncnc2)Cc2ncnn2C1
InChIInChI=1S/C17H23N7O2/c1-12(2)22-17(26)14-7-23(9-15-20-11-21-24(15)8-14)16(25)4-3-13-5-18-10-19-6-13/h5-6,10-12,14H,3-4,7-9H2,1-2H3,(H,22,26)
InChIKeyRDFPGHDEBJEBKC-UHFFFAOYSA-N
XLogP0.18
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The IUPAC name of N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide (CID 131689134) is N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide.
What is the SMILES notation for N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The canonical SMILES for N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide is CC(C)NC(=O)C1CN(C(=O)CCc2cncnc2)Cc2ncnn2C1.
What is the InChIKey of N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The InChIKey is RDFPGHDEBJEBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-12(2)22-17(26)14-7-23(9-15-20-11-21-24(15)8-14)16(25)4-3-13-5-18-10-19-6-13/h5-6,10-12,14H,3-4,7-9H2,1-2H3,(H,22,26).
What are the key properties of N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-8-(3-pyrimidin-5-ylpropanoyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide is sourced from PubChem (CID 131689134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).