(3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine

C29H39N7 — CID 144885047

IUPAC(3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine
SMILESCC1/N=C\C=C(\c2nc(N3CCNCC3)c3c(n2)=CCN=CC=3C2CCC2)C(C)C2=C(CCCC2)N1
InChIInChI=1S/C29H39N7/c1-19-22-8-3-4-9-25(22)33-20(2)32-13-10-23(19)28-34-26-11-12-31-18-24(21-6-5-7-21)27(26)29(35-28)36-16-14-30-15-17-36/h10-11,13,18-21,30,33H,3-9,12,14-17H2,1-2H3/b23-10+,32-13-
InChIKeyJMKMINYRLVLYIA-QCNWHTAESA-N
MW485.68 g/mol
LogP2.57
Rot. Bonds3

About (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine

(3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine (PubChem CID 144885047) has the molecular formula C29H39N7 and a molecular weight of 485.68 g/mol. Its IUPAC name is (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine.

Molecular Properties

Compound Name(3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine
PubChem CID144885047
Molecular FormulaC29H39N7
Molecular Weight485.68 g/mol
Exact Mass485.33
IUPAC Name(3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine
SMILESCC1/N=C\C=C(\c2nc(N3CCNCC3)c3c(n2)=CCN=CC=3C2CCC2)C(C)C2=C(CCCC2)N1
InChIInChI=1S/C29H39N7/c1-19-22-8-3-4-9-25(22)33-20(2)32-13-10-23(19)28-34-26-11-12-31-18-24(21-6-5-7-21)27(26)29(35-28)36-16-14-30-15-17-36/h10-11,13,18-21,30,33H,3-9,12,14-17H2,1-2H3/b23-10+,32-13-
InChIKeyJMKMINYRLVLYIA-QCNWHTAESA-N
XLogP2.57
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine with MolForge

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Launch Full Analysis

Related Compounds

(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine;ethane
CID 144599709
(11E)-10-butan-2-yl-11-[2-methyl-1-(methylamino)butylidene]-N-[1-(2-piperazin-1-ylpenta-2,3-dienylideneamino)ethenyl]-2,4-diazabicyclo[5.4.0]undeca-1(7),3-dien-5-yn-3-amine
CID 176538162
(3Z,5E)-6-(5-butan-2-yl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-7-methyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine
CID 144599710

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine?
The IUPAC name of (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine (CID 144885047) is (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine.
What is the SMILES notation for (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine?
The canonical SMILES for (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine is CC1/N=C\C=C(\c2nc(N3CCNCC3)c3c(n2)=CCN=CC=3C2CCC2)C(C)C2=C(CCCC2)N1.
What is the InChIKey of (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine?
The InChIKey is JMKMINYRLVLYIA-QCNWHTAESA-N. The full InChI is InChI=1S/C29H39N7/c1-19-22-8-3-4-9-25(22)33-20(2)32-13-10-23(19)28-34-26-11-12-31-18-24(21-6-5-7-21)27(26)29(35-28)36-16-14-30-15-17-36/h10-11,13,18-21,30,33H,3-9,12,14-17H2,1-2H3/b23-10+,32-13-.
What are the key properties of (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine?
(3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine has a molecular weight of 485.68 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-(5-cyclobutyl-4-piperazin-1-yl-8H-pyrimido[4,5-d]azepin-2-yl)-2,7-dimethyl-2,7,8,9,10,11-hexahydro-1H-1,3-benzodiazonine is sourced from PubChem (CID 144885047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).