ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C52H56F6N12O6 — CID 145025602

IUPACethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCC.COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.COc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/2C25H25F3N6O3.C2H6/c1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-23-18(25(26,27)28)14-29-24(33-23)30-16-3-5-19-15(12-16)2-7-22(35)31-19;1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-24-29-14-18(25(26,27)28)23(33-24)30-16-3-5-19-15(12-16)2-7-22(35)31-19;1-2/h2*3-6,12-14H,2,7-11H2,1H3,(H,31,35)(H2,29,30,32,33);1-2H3
InChIKeyPJJCRRVZFYQEKZ-UHFFFAOYSA-N
MW1059.09 g/mol
LogP10.45
Rot. Bonds12

About ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 145025602) has the molecular formula C52H56F6N12O6 and a molecular weight of 1059.09 g/mol. Its IUPAC name is ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Nameethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID145025602
Molecular FormulaC52H56F6N12O6
Molecular Weight1059.09 g/mol
Exact Mass1058.43
IUPAC Nameethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCC.COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.COc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc3c(c2)CCC(=O)N3)n1
InChIInChI=1S/2C25H25F3N6O3.C2H6/c1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-23-18(25(26,27)28)14-29-24(33-23)30-16-3-5-19-15(12-16)2-7-22(35)31-19;1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-24-29-14-18(25(26,27)28)23(33-24)30-16-3-5-19-15(12-16)2-7-22(35)31-19;1-2/h2*3-6,12-14H,2,7-11H2,1H3,(H,31,35)(H2,29,30,32,33);1-2H3
InChIKeyPJJCRRVZFYQEKZ-UHFFFAOYSA-N
XLogP10.45
TPSA201.28 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.09
LogP ≤ 510.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 145025602) is ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is CC.COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.COc1cc(N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc3c(c2)CCC(=O)N3)n1.
What is the InChIKey of ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PJJCRRVZFYQEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25F3N6O3.C2H6/c1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-23-18(25(26,27)28)14-29-24(33-23)30-16-3-5-19-15(12-16)2-7-22(35)31-19;1-36-21-13-17(34-8-10-37-11-9-34)4-6-20(21)32-24-29-14-18(25(26,27)28)23(33-24)30-16-3-5-19-15(12-16)2-7-22(35)31-19;1-2/h2*3-6,12-14H,2,7-11H2,1H3,(H,31,35)(H2,29,30,32,33);1-2H3.
What are the key properties of ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 1059.09 g/mol, XLogP of 10.45, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 145025602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).