ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine

C40H61F2N5S — CID 164534447

IUPACethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine
SMILESCC.CCC1=C(F)CCc2cc(C)cc(-c3ncc4c(N5CCCCC(SC)C5)nc(CC)nc4c3F)c21.CCC1CCC1.CCNC
InChIInChI=1S/C29H34F2N4S.C6H12.C3H9N.C2H6/c1-5-20-23(30)11-10-18-13-17(3)14-21(25(18)20)27-26(31)28-22(15-32-27)29(34-24(6-2)33-28)35-12-8-7-9-19(16-35)36-4;1-2-6-4-3-5-6;1-3-4-2;1-2/h13-15,19H,5-12,16H2,1-4H3;6H,2-5H2,1H3;4H,3H2,1-2H3;1-2H3
InChIKeyJVAWWBVABJGDCF-UHFFFAOYSA-N
MW682.03 g/mol
LogP10.91
Rot. Bonds7

About ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine

ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine (PubChem CID 164534447) has the molecular formula C40H61F2N5S and a molecular weight of 682.03 g/mol. Its IUPAC name is ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine.

Molecular Properties

Compound Nameethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine
PubChem CID164534447
Molecular FormulaC40H61F2N5S
Molecular Weight682.03 g/mol
Exact Mass681.46
IUPAC Nameethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine
SMILESCC.CCC1=C(F)CCc2cc(C)cc(-c3ncc4c(N5CCCCC(SC)C5)nc(CC)nc4c3F)c21.CCC1CCC1.CCNC
InChIInChI=1S/C29H34F2N4S.C6H12.C3H9N.C2H6/c1-5-20-23(30)11-10-18-13-17(3)14-21(25(18)20)27-26(31)28-22(15-32-27)29(34-24(6-2)33-28)35-12-8-7-9-19(16-35)36-4;1-2-6-4-3-5-6;1-3-4-2;1-2/h13-15,19H,5-12,16H2,1-4H3;6H,2-5H2,1H3;4H,3H2,1-2H3;1-2H3
InChIKeyJVAWWBVABJGDCF-UHFFFAOYSA-N
XLogP10.91
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.03
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine with MolForge

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Related Compounds

15-chloro-4-ethyl-32-fluoro-13-methyl-1,3,5,9,21,22,23-heptazahexacyclo[24.3.1.16,10.121,24.02,7.011,16]dotriaconta-2,4,6(32),7,9,11(16),12,14,22,24(31)-decaene
CID 170957312
15-chloro-4-ethyl-31-fluoro-13-methyl-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957217
15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-amine
CID 170957511
15-chloro-4-ethyl-30-fluoro-13-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaene;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
CID 170957327
15-chloro-4-ethyl-30-fluoro-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957392
4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 133395111
6,8-difluoro-4-(3-methylsulfanylazepan-1-yl)quinoline
CID 133494940
6-fluoro-8-methyl-4-(3-methylsulfanylazepan-1-yl)quinoline-3-carbonitrile
CID 133395040
(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
CID 171786062
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
9-chloro-26-ethyl-32-fluoro-15-methylidene-5,6,16,23,25,27,31-heptazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(31),2,4,7,9,24,26,28(32),29-nonaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957494
4-(3-methylsulfanylazepan-1-yl)quinazoline
CID 133394964

Frequently Asked Questions

What is the IUPAC name of ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine?
The IUPAC name of ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine (CID 164534447) is ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine.
What is the SMILES notation for ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine?
The canonical SMILES for ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine is CC.CCC1=C(F)CCc2cc(C)cc(-c3ncc4c(N5CCCCC(SC)C5)nc(CC)nc4c3F)c21.CCC1CCC1.CCNC.
What is the InChIKey of ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine?
The InChIKey is JVAWWBVABJGDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4S.C6H12.C3H9N.C2H6/c1-5-20-23(30)11-10-18-13-17(3)14-21(25(18)20)27-26(31)28-22(15-32-27)29(34-24(6-2)33-28)35-12-8-7-9-19(16-35)36-4;1-2-6-4-3-5-6;1-3-4-2;1-2/h13-15,19H,5-12,16H2,1-4H3;6H,2-5H2,1H3;4H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine?
ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine has a molecular weight of 682.03 g/mol, XLogP of 10.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylcyclobutane;2-ethyl-7-(8-ethyl-7-fluoro-3-methyl-5,6-dihydronaphthalen-1-yl)-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine;N-methylethanamine is sourced from PubChem (CID 164534447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).