4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C17H24N6 — CID 56903795

IUPAC4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1cc(C)n(C2CCN(c3ncnc4c3CCNCC4)C2)n1
InChIInChI=1S/C17H24N6/c1-12-9-13(2)23(21-12)14-5-8-22(10-14)17-15-3-6-18-7-4-16(15)19-11-20-17/h9,11,14,18H,3-8,10H2,1-2H3
InChIKeyOVJKZJPPVHGXGD-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.43
Rot. Bonds2

About 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56903795) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56903795
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1cc(C)n(C2CCN(c3ncnc4c3CCNCC4)C2)n1
InChIInChI=1S/C17H24N6/c1-12-9-13(2)23(21-12)14-5-8-22(10-14)17-15-3-6-18-7-4-16(15)19-11-20-17/h9,11,14,18H,3-8,10H2,1-2H3
InChIKeyOVJKZJPPVHGXGD-UHFFFAOYSA-N
XLogP1.43
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine 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 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56903795) is 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1cc(C)n(C2CCN(c3ncnc4c3CCNCC4)C2)n1.
What is the InChIKey of 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is OVJKZJPPVHGXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-12-9-13(2)23(21-12)14-5-8-22(10-14)17-15-3-6-18-7-4-16(15)19-11-20-17/h9,11,14,18H,3-8,10H2,1-2H3.
What are the key properties of 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 312.42 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56903795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).