ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen

C39H50F2N10O4 — CID 144891325

IUPACethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen
SMILESCC.CN1CCc2c(c3ccc(Nc4ccnc(OCCF)c4)nc3n2C)C1=O.Cn1c2c(c3ccc(Nc4ccnc(OCCF)c4)nc31)C(=O)NCC2.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H20FN5O2.C18H18FN5O2.C2H6.3H2/c1-24-9-6-14-17(19(24)26)13-3-4-15(23-18(13)25(14)2)22-12-5-8-21-16(11-12)27-10-7-20;1-24-13-5-8-21-18(25)16(13)12-2-3-14(23-17(12)24)22-11-4-7-20-15(10-11)26-9-6-19;1-2;;;/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,21,22,23);2-4,7,10H,5-6,8-9H2,1H3,(H,21,25)(H,20,22,23);1-2H3;3*1H
InChIKeyKZWFMQVCXMFJAM-UHFFFAOYSA-N
MW760.89 g/mol
LogP6.80
Rot. Bonds10

About ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen

ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen (PubChem CID 144891325) has the molecular formula C39H50F2N10O4 and a molecular weight of 760.89 g/mol. Its IUPAC name is ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen
PubChem CID144891325
Molecular FormulaC39H50F2N10O4
Molecular Weight760.89 g/mol
Exact Mass760.40
IUPAC Nameethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen
SMILESCC.CN1CCc2c(c3ccc(Nc4ccnc(OCCF)c4)nc3n2C)C1=O.Cn1c2c(c3ccc(Nc4ccnc(OCCF)c4)nc31)C(=O)NCC2.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H20FN5O2.C18H18FN5O2.C2H6.3H2/c1-24-9-6-14-17(19(24)26)13-3-4-15(23-18(13)25(14)2)22-12-5-8-21-16(11-12)27-10-7-20;1-24-13-5-8-21-18(25)16(13)12-2-3-14(23-17(12)24)22-11-4-7-20-15(10-11)26-9-6-19;1-2;;;/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,21,22,23);2-4,7,10H,5-6,8-9H2,1H3,(H,21,25)(H,20,22,23);1-2H3;3*1H
InChIKeyKZWFMQVCXMFJAM-UHFFFAOYSA-N
XLogP6.80
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen with MolForge

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Related Compounds

(7R)-2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54580533
(7S)-2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54583503
2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54585794
N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155679225
1-(4-methoxyphenyl)-N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164614002
7-Methyl-4-[6-[[1-(piperidine-4-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)pyridin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117899561
N-[3-fluoro-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 164624542
4-Morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992288
4-[6-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370908
4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370912
4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370920
4-[5-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176734433

Frequently Asked Questions

What is the IUPAC name of ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen?
The IUPAC name of ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen (CID 144891325) is ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen.
What is the SMILES notation for ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen?
The canonical SMILES for ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen is CC.CN1CCc2c(c3ccc(Nc4ccnc(OCCF)c4)nc3n2C)C1=O.Cn1c2c(c3ccc(Nc4ccnc(OCCF)c4)nc31)C(=O)NCC2.[H][H].[H][H].[H][H].
What is the InChIKey of ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen?
The InChIKey is KZWFMQVCXMFJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2.C18H18FN5O2.C2H6.3H2/c1-24-9-6-14-17(19(24)26)13-3-4-15(23-18(13)25(14)2)22-12-5-8-21-16(11-12)27-10-7-20;1-24-13-5-8-21-18(25)16(13)12-2-3-14(23-17(12)24)22-11-4-7-20-15(10-11)26-9-6-19;1-2;;;/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,21,22,23);2-4,7,10H,5-6,8-9H2,1H3,(H,21,25)(H,20,22,23);1-2H3;3*1H.
What are the key properties of ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen?
ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen has a molecular weight of 760.89 g/mol, XLogP of 6.80, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen is sourced from PubChem (CID 144891325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).