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

C25H33N5OS — CID 59670073

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone
SMILESCCSc1ccc(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cc1
InChIInChI=1S/C25H33N5OS/c1-2-32-22-8-6-19(7-9-22)24(31)29-12-10-20-18-26-25(27-23(20)11-13-29)30-16-14-28(15-17-30)21-4-3-5-21/h6-9,18,21H,2-5,10-17H2,1H3
InChIKeyUIJJNXOQTAVQCZ-UHFFFAOYSA-N
MW451.64 g/mol
LogP3.50
Rot. Bonds5

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

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone (PubChem CID 59670073) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone
PubChem CID59670073
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone
SMILESCCSc1ccc(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cc1
InChIInChI=1S/C25H33N5OS/c1-2-32-22-8-6-19(7-9-22)24(31)29-12-10-20-18-26-25(27-23(20)11-13-29)30-16-14-28(15-17-30)21-4-3-5-21/h6-9,18,21H,2-5,10-17H2,1H3
InChIKeyUIJJNXOQTAVQCZ-UHFFFAOYSA-N
XLogP3.50
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2-Methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478
2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 25005270
[6-(4-Phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
CID 52919054
[6-(4-Methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
CID 52919302
[(1R,5R)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
CID 69932068
[(1S,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-thiophen-2-ylphenyl)methanone
CID 69932414
4-(4-methylbenzyl)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-3,4-dihydro-2H-1,4-benzothiazine
CID 3236624
2-(1-benzoylpiperidin-2-yl)-N,N,4-trimethylpyrimidine-5-carboxamide
CID 110247797
(4-Methylsulfanyl-3-pyrimidin-5-ylphenyl)-piperidin-1-ylmethanone
CID 172444012
2-Phenyl-4-[1-(2-thienylcarbonyl)piperidin-3-yl]pyrimidine
CID 53137583
4-[4-(4-Pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzothiazepine-3,5-dione
CID 21686713
4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzothiazepine-3,5-dione
CID 44209992

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]-(4-ethylsulfanylphenyl)methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone (CID 59670073) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone is CCSc1ccc(C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)cc1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone?
The InChIKey is UIJJNXOQTAVQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-2-32-22-8-6-19(7-9-22)24(31)29-12-10-20-18-26-25(27-23(20)11-13-29)30-16-14-28(15-17-30)21-4-3-5-21/h6-9,18,21H,2-5,10-17H2,1H3.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-ethylsulfanylphenyl)methanone has a molecular weight of 451.64 g/mol, XLogP of 3.50, 5 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]-(4-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 59670073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).