[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone

C26H35N5O — CID 59670416

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)c(C)c1
InChIInChI=1S/C26H35N5O/c1-18-15-19(2)24(20(3)16-18)25(32)30-9-7-21-17-27-26(28-23(21)8-10-30)31-13-11-29(12-14-31)22-5-4-6-22/h15-17,22H,4-14H2,1-3H3
InChIKeyUHWVRCITLKLOOJ-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.32
Rot. Bonds3

About [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 59670416) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID59670416
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)c(C)c1
InChIInChI=1S/C26H35N5O/c1-18-15-19(2)24(20(3)16-18)25(32)30-9-7-21-17-27-26(28-23(21)8-10-30)31-13-11-29(12-14-31)22-5-4-6-22/h15-17,22H,4-14H2,1-3H3
InChIKeyUHWVRCITLKLOOJ-UHFFFAOYSA-N
XLogP3.32
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)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 [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone (CID 59670416) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)c(C)c1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is UHWVRCITLKLOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-18-15-19(2)24(20(3)16-18)25(32)30-9-7-21-17-27-26(28-23(21)8-10-30)31-13-11-29(12-14-31)22-5-4-6-22/h15-17,22H,4-14H2,1-3H3.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 433.60 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 59670416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).