2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C25H35N5 — CID 143595232

IUPAC2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC=C(C1=C(C)CC(C)=C1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H35N5/c1-18-15-19(2)23(16-18)20(3)28-9-7-21-17-26-25(27-24(21)8-10-28)30-13-11-29(12-14-30)22-5-4-6-22/h16-17,22H,3-15H2,1-2H3
InChIKeyDTIYMALVPXLLEP-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.73
Rot. Bonds4

About 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 143595232) has the molecular formula C25H35N5 and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID143595232
Molecular FormulaC25H35N5
Molecular Weight405.59 g/mol
Exact Mass405.29
IUPAC Name2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC=C(C1=C(C)CC(C)=C1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H35N5/c1-18-15-19(2)23(16-18)20(3)28-9-7-21-17-26-25(27-24(21)8-10-28)30-13-11-29(12-14-30)22-5-4-6-22/h16-17,22H,3-15H2,1-2H3
InChIKeyDTIYMALVPXLLEP-UHFFFAOYSA-N
XLogP3.73
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine with MolForge

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Related Compounds

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
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methoxypropan-1-one
CID 59670065
2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595355
[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]-(oxolan-2-yl)methanone
CID 59670174
7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670016
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
CID 59670363
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 59670212
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone
CID 59670004
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone
CID 59670073
(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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 143595232) is 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is C=C(C1=C(C)CC(C)=C1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is DTIYMALVPXLLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5/c1-18-15-19(2)23(16-18)20(3)28-9-7-21-17-26-25(27-24(21)8-10-28)30-13-11-29(12-14-30)22-5-4-6-22/h16-17,22H,3-15H2,1-2H3.
What are the key properties of 2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-(4-cyclobutylpiperazin-1-yl)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 405.59 g/mol, XLogP of 3.73, 4 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)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 143595232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).