4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C22H33N7 — CID 59670441

IUPAC4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCn1cncc1CN1CCc2ncnc(N3CCN(C4CCC4)CC3)c2CC1
InChIInChI=1S/C22H33N7/c1-2-27-17-23-14-19(27)15-26-8-6-20-21(7-9-26)24-16-25-22(20)29-12-10-28(11-13-29)18-4-3-5-18/h14,16-18H,2-13,15H2,1H3
InChIKeyZEIZTPWSKVLPDO-UHFFFAOYSA-N
MW395.56 g/mol
LogP1.97
Rot. Bonds5

About 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 59670441) has the molecular formula C22H33N7 and a molecular weight of 395.56 g/mol. Its IUPAC name is 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID59670441
Molecular FormulaC22H33N7
Molecular Weight395.56 g/mol
Exact Mass395.28
IUPAC Name4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCn1cncc1CN1CCc2ncnc(N3CCN(C4CCC4)CC3)c2CC1
InChIInChI=1S/C22H33N7/c1-2-27-17-23-14-19(27)15-26-8-6-20-21(7-9-26)24-16-25-22(20)29-12-10-28(11-13-29)18-4-3-5-18/h14,16-18H,2-13,15H2,1H3
InChIKeyZEIZTPWSKVLPDO-UHFFFAOYSA-N
XLogP1.97
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 59670441) is 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCn1cncc1CN1CCc2ncnc(N3CCN(C4CCC4)CC3)c2CC1.
What is the InChIKey of 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is ZEIZTPWSKVLPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7/c1-2-27-17-23-14-19(27)15-26-8-6-20-21(7-9-26)24-16-25-22(20)29-12-10-28(11-13-29)18-4-3-5-18/h14,16-18H,2-13,15H2,1H3.
What are the key properties of 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 395.56 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 59670441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).