[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C22H30N6O2 — CID 59670080

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C22H30N6O2/c1-15-20(16(2)30-25-15)21(29)27-8-6-17-14-23-22(24-19(17)7-9-27)28-12-10-26(11-13-28)18-4-3-5-18/h14,18H,3-13H2,1-2H3
InChIKeyMKWLPUJPYKMHMV-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.00
Rot. Bonds3

About [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 59670080) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID59670080
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C22H30N6O2/c1-15-20(16(2)30-25-15)21(29)27-8-6-17-14-23-22(24-19(17)7-9-27)28-12-10-26(11-13-28)18-4-3-5-18/h14,18H,3-13H2,1-2H3
InChIKeyMKWLPUJPYKMHMV-UHFFFAOYSA-N
XLogP2.00
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 59670080) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is MKWLPUJPYKMHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15-20(16(2)30-25-15)21(29)27-8-6-17-14-23-22(24-19(17)7-9-27)28-12-10-26(11-13-28)18-4-3-5-18/h14,18H,3-13H2,1-2H3.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 410.52 g/mol, XLogP of 2.00, 3 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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 59670080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).