cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

C17H21N7O — CID 97405527

IUPACcyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(C1CC=CC1)N1CCCn2nnc(CNc3ncccn3)c2C1
InChIInChI=1S/C17H21N7O/c25-16(13-5-1-2-6-13)23-9-4-10-24-15(12-23)14(21-22-24)11-20-17-18-7-3-8-19-17/h1-3,7-8,13H,4-6,9-12H2,(H,18,19,20)
InChIKeyBHIKEIPZORLTGD-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.38
Rot. Bonds4

About cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone

cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 97405527) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID97405527
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Namecyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(C1CC=CC1)N1CCCn2nnc(CNc3ncccn3)c2C1
InChIInChI=1S/C17H21N7O/c25-16(13-5-1-2-6-13)23-9-4-10-24-15(12-23)14(21-22-24)11-20-17-18-7-3-8-19-17/h1-3,7-8,13H,4-6,9-12H2,(H,18,19,20)
InChIKeyBHIKEIPZORLTGD-UHFFFAOYSA-N
XLogP1.38
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone 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 cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 97405527) is cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(C1CC=CC1)N1CCCn2nnc(CNc3ncccn3)c2C1.
What is the InChIKey of cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is BHIKEIPZORLTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c25-16(13-5-1-2-6-13)23-9-4-10-24-15(12-23)14(21-22-24)11-20-17-18-7-3-8-19-17/h1-3,7-8,13H,4-6,9-12H2,(H,18,19,20).
What are the key properties of cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone?
cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 339.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 97405527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).