ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine

C29H49N7 — CID 144885027

IUPACethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine
SMILESCC.CC.CCC(CC)/C(C)=c1\c(N2CCNCC2)nc(C2=C3CC(=NC(C)C3)NC=C2)n\c1=C\N
InChIInChI=1S/C25H37N7.2C2H6/c1-5-18(6-2)17(4)23-21(15-26)30-24(31-25(23)32-11-9-27-10-12-32)20-7-8-28-22-14-19(20)13-16(3)29-22;2*1-2/h7-8,15-16,18,27H,5-6,9-14,26H2,1-4H3,(H,28,29);2*1-2H3/b21-15+,23-17-;;
InChIKeyAIRNMGCBSYCMGP-UFNHNCNGSA-N
MW495.76 g/mol
LogP3.69
Rot. Bonds5

About ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine

ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine (PubChem CID 144885027) has the molecular formula C29H49N7 and a molecular weight of 495.76 g/mol. Its IUPAC name is ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine.

Molecular Properties

Compound Nameethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine
PubChem CID144885027
Molecular FormulaC29H49N7
Molecular Weight495.76 g/mol
Exact Mass495.40
IUPAC Nameethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine
SMILESCC.CC.CCC(CC)/C(C)=c1\c(N2CCNCC2)nc(C2=C3CC(=NC(C)C3)NC=C2)n\c1=C\N
InChIInChI=1S/C25H37N7.2C2H6/c1-5-18(6-2)17(4)23-21(15-26)30-24(31-25(23)32-11-9-27-10-12-32)20-7-8-28-22-14-19(20)13-16(3)29-22;2*1-2/h7-8,15-16,18,27H,5-6,9-14,26H2,1-4H3,(H,28,29);2*1-2H3/b21-15+,23-17-;;
InChIKeyAIRNMGCBSYCMGP-UFNHNCNGSA-N
XLogP3.69
TPSA91.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.76
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine with MolForge

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Related Compounds

12-dodecyl-4a,5,5a,6,6a,10a-hexahydro-4H-naphtho[2,3-g]pteridine
CID 91002845
1,5-Dimethyl-2-(piperidin-4-ylmethyl)-3a,4-dihydrobenzimidazole
CID 123789944
[1-[C-(6-methyl-2,3-dihydropyrazin-5-yl)-N-[1-(4-piperidin-1-ylcyclohepta-1,3,5-trien-1-yl)ethyl]carbonimidoyl]piperidin-4-yl]methanamine
CID 132038402
1-N-methyl-1-N-[7-(4-piperidin-1-ylcyclohepta-1,3-dien-1-yl)-2,3-dihydropyrido[3,4-b]pyrazin-5-yl]butane-1,3-diamine
CID 132039074
1-cyclobutyl-N-[[3-(2,6-dimethylidenepiperidin-3-yl)-2-methyl-4-methylidene-5,6-dihydroquinazolin-5-yl]methyl]ethenamine
CID 132064841
[2-methyl-1-[3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propylidene]cyanamide
CID 136419139
6-Methyl-1-(11-methyl-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine
CID 136419331
3-methyl-1-[4-[[7-[(2-methyl-7H-benzimidazol-4-yl)methyl]-1,4-dihydrobenzimidazol-2-ylidene]amino]piperidin-1-yl]butan-2-amine
CID 136419982
[2-methyl-1-[(3R)-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propylidene]cyanamide
CID 136493258
[2-methyl-1-[(3S)-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propylidene]cyanamide
CID 136493387
N-ethenyl-6-ethyl-4-[(E)-2,3,3-trimethyl-1-[2-methylidene-3-(4-methylidenepiperidin-1-yl)pyrazin-1-yl]but-1-enyl]cyclohexa-1,5-dien-1-amine
CID 139506711
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N-ethylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene
CID 142510937

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine?
The IUPAC name of ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine (CID 144885027) is ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine.
What is the SMILES notation for ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine?
The canonical SMILES for ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine is CC.CC.CCC(CC)/C(C)=c1\c(N2CCNCC2)nc(C2=C3CC(=NC(C)C3)NC=C2)n\c1=C\N.
What is the InChIKey of ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine?
The InChIKey is AIRNMGCBSYCMGP-UFNHNCNGSA-N. The full InChI is InChI=1S/C25H37N7.2C2H6/c1-5-18(6-2)17(4)23-21(15-26)30-24(31-25(23)32-11-9-27-10-12-32)20-7-8-28-22-14-19(20)13-16(3)29-22;2*1-2/h7-8,15-16,18,27H,5-6,9-14,26H2,1-4H3,(H,28,29);2*1-2H3/b21-15+,23-17-;;.
What are the key properties of ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine?
ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine has a molecular weight of 495.76 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-[(5Z)-5-(3-ethylpentan-2-ylidene)-2-(8-methyl-2,9-diazabicyclo[4.3.1]deca-1(9),3,5-trien-5-yl)-6-piperazin-1-ylpyrimidin-4-ylidene]methanamine is sourced from PubChem (CID 144885027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).