2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C21H33N5 — CID 143595355

IUPAC2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC/C=C\CCN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C21H33N5/c1-2-3-4-10-24-11-8-18-17-22-21(23-20(18)9-12-24)26-15-13-25(14-16-26)19-6-5-7-19/h2-3,17,19H,4-16H2,1H3/b3-2-
InChIKeyAFDFKKXHXOPFEJ-IHWYPQMZSA-N
MW355.53 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 143595355) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID143595355
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESC/C=C\CCN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C21H33N5/c1-2-3-4-10-24-11-8-18-17-22-21(23-20(18)9-12-24)26-15-13-25(14-16-26)19-6-5-7-19/h2-3,17,19H,4-16H2,1H3/b3-2-
InChIKeyAFDFKKXHXOPFEJ-IHWYPQMZSA-N
XLogP2.52
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670016
2-(4-cyclobutylpiperazin-1-yl)-6-pentyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59670431
2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene
CID 143595631
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methoxypropan-1-one
CID 59670065
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)-7-[1-(2,4-dimethylcyclopenta-1,4-dien-1-yl)ethenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595232
2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670154
2-(4-cyclobutylpiperazin-1-yl)-7-(quinolin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670396
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
CID 59670174
[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-(2,6-dichlorophenyl)ethanone
CID 59670463
2-(2-chlorophenyl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 59670372

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 143595355) is 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is C/C=C\CCN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is AFDFKKXHXOPFEJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C21H33N5/c1-2-3-4-10-24-11-8-18-17-22-21(23-20(18)9-12-24)26-15-13-25(14-16-26)19-6-5-7-19/h2-3,17,19H,4-16H2,1H3/b3-2-.
What are the key properties of 2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 355.53 g/mol, XLogP of 2.52, 5 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-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 143595355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).