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

C29H37N7O — CID 59670005

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
SMILESCCCc1c(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cnn1-c1ccccc1
InChIInChI=1S/C29H37N7O/c1-2-7-27-25(21-31-36(27)24-8-4-3-5-9-24)28(37)34-14-12-22-20-30-29(32-26(22)13-15-34)35-18-16-33(17-19-35)23-10-6-11-23/h3-5,8-9,20-21,23H,2,6-7,10-19H2,1H3
InChIKeyYNNFQOQXUNMZLU-UHFFFAOYSA-N
MW499.66 g/mol
LogP3.53
Rot. Bonds6

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

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone (PubChem CID 59670005) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
PubChem CID59670005
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
SMILESCCCc1c(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cnn1-c1ccccc1
InChIInChI=1S/C29H37N7O/c1-2-7-27-25(21-31-36(27)24-8-4-3-5-9-24)28(37)34-14-12-22-20-30-29(32-26(22)13-15-34)35-18-16-33(17-19-35)23-10-6-11-23/h3-5,8-9,20-21,23H,2,6-7,10-19H2,1H3
InChIKeyYNNFQOQXUNMZLU-UHFFFAOYSA-N
XLogP3.53
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-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

Related Compounds

[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone
CID 143595587
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 59670038
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
CID 59670363
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone
CID 59670073
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone
CID 59670004
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone
CID 59669981
cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670204
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone
CID 59670416
2-(2-chlorophenyl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 59670372
(3-tert-butyl-1-methylpyrazol-5-yl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670228
(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 59670235
(2-chloro-6-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670525

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]-(1-phenyl-5-propylpyrazol-4-yl)methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone (CID 59670005) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone is CCCc1c(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cnn1-c1ccccc1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone?
The InChIKey is YNNFQOQXUNMZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-2-7-27-25(21-31-36(27)24-8-4-3-5-9-24)28(37)34-14-12-22-20-30-29(32-26(22)13-15-34)35-18-16-33(17-19-35)23-10-6-11-23/h3-5,8-9,20-21,23H,2,6-7,10-19H2,1H3.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone has a molecular weight of 499.66 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-(1-phenyl-5-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 59670005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).