5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one

C42H29F9N10O2 — CID 87929952

IUPAC5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)nc(OCC(F)(F)F)nc1-c1ccc2cccnc2c1.Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2c(=O)cc[nH]c2c1
InChIInChI=1S/C22H15F6N5O.C20H14F3N5O/c1-12-18(14-5-4-13-3-2-8-29-16(13)9-14)32-20(34-11-21(23,24)25)33-19(12)31-17-7-6-15(10-30-17)22(26,27)28;1-11-18(12-2-4-14-15(8-12)24-7-6-16(14)29)26-10-27-19(11)28-17-5-3-13(9-25-17)20(21,22)23/h2-10H,11H2,1H3,(H,30,31,32,33);2-10H,1H3,(H,24,29)(H,25,26,27,28)
InChIKeySKOFTAVBAFIRCQ-UHFFFAOYSA-N
MW876.74 g/mol
LogP10.55
Rot. Bonds8

About 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one

5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one (PubChem CID 87929952) has the molecular formula C42H29F9N10O2 and a molecular weight of 876.74 g/mol. Its IUPAC name is 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one
PubChem CID87929952
Molecular FormulaC42H29F9N10O2
Molecular Weight876.74 g/mol
Exact Mass876.23
IUPAC Name5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one
SMILESCc1c(Nc2ccc(C(F)(F)F)cn2)nc(OCC(F)(F)F)nc1-c1ccc2cccnc2c1.Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2c(=O)cc[nH]c2c1
InChIInChI=1S/C22H15F6N5O.C20H14F3N5O/c1-12-18(14-5-4-13-3-2-8-29-16(13)9-14)32-20(34-11-21(23,24)25)33-19(12)31-17-7-6-15(10-30-17)22(26,27)28;1-11-18(12-2-4-14-15(8-12)24-7-6-16(14)29)26-10-27-19(11)28-17-5-3-13(9-25-17)20(21,22)23/h2-10H,11H2,1H3,(H,30,31,32,33);2-10H,1H3,(H,24,29)(H,25,26,27,28)
InChIKeySKOFTAVBAFIRCQ-UHFFFAOYSA-N
XLogP10.55
TPSA156.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.74
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one?
The IUPAC name of 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one (CID 87929952) is 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one is Cc1c(Nc2ccc(C(F)(F)F)cn2)nc(OCC(F)(F)F)nc1-c1ccc2cccnc2c1.Cc1c(Nc2ccc(C(F)(F)F)cn2)ncnc1-c1ccc2c(=O)cc[nH]c2c1.
What is the InChIKey of 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one?
The InChIKey is SKOFTAVBAFIRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O.C20H14F3N5O/c1-12-18(14-5-4-13-3-2-8-29-16(13)9-14)32-20(34-11-21(23,24)25)33-19(12)31-17-7-6-15(10-30-17)22(26,27)28;1-11-18(12-2-4-14-15(8-12)24-7-6-16(14)29)26-10-27-19(11)28-17-5-3-13(9-25-17)20(21,22)23/h2-10H,11H2,1H3,(H,30,31,32,33);2-10H,1H3,(H,24,29)(H,25,26,27,28).
What are the key properties of 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one?
5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one has a molecular weight of 876.74 g/mol, XLogP of 10.55, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-quinolin-7-yl-2-(2,2,2-trifluoroethoxy)-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;7-[5-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 87929952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).