1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone

C27H37N5O3 — CID 59670097

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cc1OC
InChIInChI=1S/C27H37N5O3/c1-3-35-24-8-7-20(17-25(24)34-2)18-26(33)31-11-9-21-19-28-27(29-23(21)10-12-31)32-15-13-30(14-16-32)22-5-4-6-22/h7-8,17,19,22H,3-6,9-16,18H2,1-2H3
InChIKeyPVODGZMWDNCNCQ-UHFFFAOYSA-N
MW479.63 g/mol
LogP2.73
Rot. Bonds7

About 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone (PubChem CID 59670097) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone
PubChem CID59670097
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cc1OC
InChIInChI=1S/C27H37N5O3/c1-3-35-24-8-7-20(17-25(24)34-2)18-26(33)31-11-9-21-19-28-27(29-23(21)10-12-31)32-15-13-30(14-16-32)22-5-4-6-22/h7-8,17,19,22H,3-6,9-16,18H2,1-2H3
InChIKeyPVODGZMWDNCNCQ-UHFFFAOYSA-N
XLogP2.73
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone (CID 59670097) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cc1OC.
What is the InChIKey of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone?
The InChIKey is PVODGZMWDNCNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-3-35-24-8-7-20(17-25(24)34-2)18-26(33)31-11-9-21-19-28-27(29-23(21)10-12-31)32-15-13-30(14-16-32)22-5-4-6-22/h7-8,17,19,22H,3-6,9-16,18H2,1-2H3.
What are the key properties of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone has a molecular weight of 479.63 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 59670097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).