ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

C84H108N22O6S — CID 157131122

IUPACethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESCC.CC.CC.CC.CC.CC.CCNc1ncc2c(n1)-c1ccccc1CO2.CCNc1ncc2c(n1)-c1cccnc1CO2.CCNc1ncc2c(n1)-c1ccncc1CO2.CCNc1ncc2c(n1)-c1cnccc1CO2.CCNc1ncc2c(n1)-c1ncccc1CO2.CCNc1ncc2c(n1)-c1sccc1CO2
InChIInChI=1S/C13H13N3O.4C12H12N4O.C11H11N3OS.6C2H6/c1-2-14-13-15-7-11-12(16-13)10-6-4-3-5-9(10)8-17-11;1-2-14-12-15-6-10-11(16-12)9-3-4-13-5-8(9)7-17-10;1-2-14-12-15-6-10-11(16-12)9-5-13-4-3-8(9)7-17-10;1-2-13-12-15-6-10-11(16-12)8-4-3-5-14-9(8)7-17-10;1-2-13-12-15-6-9-11(16-12)10-8(7-17-9)4-3-5-14-10;1-2-12-11-13-5-8-9(14-11)10-7(6-15-8)3-4-16-10;6*1-2/h3-7H,2,8H2,1H3,(H,14,15,16);2*3-6H,2,7H2,1H3,(H,14,15,16);2*3-6H,2,7H2,1H3,(H,13,15,16);3-5H,2,6H2,1H3,(H,12,13,14);6*1-2H3
InChIKeyAJBWTMYWBCHSOE-UHFFFAOYSA-N
MW1554.00 g/mol
LogP18.61
Rot. Bonds12

About ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 157131122) has the molecular formula C84H108N22O6S and a molecular weight of 1554.00 g/mol. Its IUPAC name is ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound Nameethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID157131122
Molecular FormulaC84H108N22O6S
Molecular Weight1554.00 g/mol
Exact Mass1552.85
IUPAC Nameethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESCC.CC.CC.CC.CC.CC.CCNc1ncc2c(n1)-c1ccccc1CO2.CCNc1ncc2c(n1)-c1cccnc1CO2.CCNc1ncc2c(n1)-c1ccncc1CO2.CCNc1ncc2c(n1)-c1cnccc1CO2.CCNc1ncc2c(n1)-c1ncccc1CO2.CCNc1ncc2c(n1)-c1sccc1CO2
InChIInChI=1S/C13H13N3O.4C12H12N4O.C11H11N3OS.6C2H6/c1-2-14-13-15-7-11-12(16-13)10-6-4-3-5-9(10)8-17-11;1-2-14-12-15-6-10-11(16-12)9-3-4-13-5-8(9)7-17-10;1-2-14-12-15-6-10-11(16-12)9-5-13-4-3-8(9)7-17-10;1-2-13-12-15-6-10-11(16-12)8-4-3-5-14-9(8)7-17-10;1-2-13-12-15-6-9-11(16-12)10-8(7-17-9)4-3-5-14-10;1-2-12-11-13-5-8-9(14-11)10-7(6-15-8)3-4-16-10;6*1-2/h3-7H,2,8H2,1H3,(H,14,15,16);2*3-6H,2,7H2,1H3,(H,14,15,16);2*3-6H,2,7H2,1H3,(H,13,15,16);3-5H,2,6H2,1H3,(H,12,13,14);6*1-2H3
InChIKeyAJBWTMYWBCHSOE-UHFFFAOYSA-N
XLogP18.61
TPSA333.80 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001554.00
LogP ≤ 518.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine with MolForge

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Related Compounds

N-[5-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428430
N-[(Z)-2-aminoethenyl]-N'-[4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]ethane-1,2-diamine
CID 145519934
US20240116948, Example 4
CID 164546178
4-(5-Methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544469
4-(5-Methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544471
5-[2-[3-[3-(4-Ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 23544517
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine
CID 24855879
6-[[[1-[(2-methoxy-8,9-dihydrofuro[2,3-c][1,5]naphthyridin-9-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 44464577
6-[[[1-[[(9R)-2-methoxy-8,9-dihydrofuro[2,3-c][1,5]naphthyridin-9-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 44464578
6-[[[(3S)-1-[(2-methoxy-8,9-dihydrofuro[2,3-c][1,5]naphthyridin-9-yl)methyl]piperidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 44464580
6-[[[1-[[(9S)-2-methoxy-8,9-dihydrofuro[2,3-c][1,5]naphthyridin-9-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 44465871
6-[[[(2S)-4-[(2-methoxy-8,9-dihydrofuro[2,3-c][1,5]naphthyridin-9-yl)methyl]morpholin-2-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 44466130

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 157131122) is ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is CC.CC.CC.CC.CC.CC.CCNc1ncc2c(n1)-c1ccccc1CO2.CCNc1ncc2c(n1)-c1cccnc1CO2.CCNc1ncc2c(n1)-c1ccncc1CO2.CCNc1ncc2c(n1)-c1cnccc1CO2.CCNc1ncc2c(n1)-c1ncccc1CO2.CCNc1ncc2c(n1)-c1sccc1CO2.
What is the InChIKey of ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The InChIKey is AJBWTMYWBCHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O.4C12H12N4O.C11H11N3OS.6C2H6/c1-2-14-13-15-7-11-12(16-13)10-6-4-3-5-9(10)8-17-11;1-2-14-12-15-6-10-11(16-12)9-3-4-13-5-8(9)7-17-10;1-2-14-12-15-6-10-11(16-12)9-5-13-4-3-8(9)7-17-10;1-2-13-12-15-6-10-11(16-12)8-4-3-5-14-9(8)7-17-10;1-2-13-12-15-6-9-11(16-12)10-8(7-17-9)4-3-5-14-10;1-2-12-11-13-5-8-9(14-11)10-7(6-15-8)3-4-16-10;6*1-2/h3-7H,2,8H2,1H3,(H,14,15,16);2*3-6H,2,7H2,1H3,(H,14,15,16);2*3-6H,2,7H2,1H3,(H,13,15,16);3-5H,2,6H2,1H3,(H,12,13,14);6*1-2H3.
What are the key properties of ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine has a molecular weight of 1554.00 g/mol, XLogP of 18.61, 12 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-6H-isochromeno[4,3-d]pyrimidin-2-amine;N-ethyl-8-oxa-3-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-12-amine;N-ethyl-8-oxa-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine;N-ethyl-8-oxa-3,5,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 157131122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).