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

C21H31N5O2 — CID 59670174

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C21H31N5O2/c27-20(19-5-2-14-28-19)25-8-6-16-15-22-21(23-18(16)7-9-25)26-12-10-24(11-13-26)17-3-1-4-17/h15,17,19H,1-14H2
InChIKeyMESOELYWMWNIHC-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.26
Rot. Bonds3

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

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone (PubChem CID 59670174) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
PubChem CID59670174
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C21H31N5O2/c27-20(19-5-2-14-28-19)25-8-6-16-15-22-21(23-18(16)7-9-25)26-12-10-24(11-13-26)17-3-1-4-17/h15,17,19H,1-14H2
InChIKeyMESOELYWMWNIHC-UHFFFAOYSA-N
XLogP1.26
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-(2,6-dichlorophenyl)methanone
CID 59670363
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone
CID 59670416
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 59670038
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
CID 59670463
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]-(4-ethylsulfanylphenyl)methanone
CID 59670073
(3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670041
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-ethylthiophen-2-yl)methanone
CID 59670004
2-(2-chlorophenyl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 59670372
(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 59670156
(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]-(oxolan-2-yl)methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone (CID 59670174) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone?
The InChIKey is MESOELYWMWNIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c27-20(19-5-2-14-28-19)25-8-6-16-15-22-21(23-18(16)7-9-25)26-12-10-24(11-13-26)17-3-1-4-17/h15,17,19H,1-14H2.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(oxolan-2-yl)methanone is sourced from PubChem (CID 59670174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).