pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C41H38F6N14O — CID 159479199

IUPACpyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Nc1ccncn1.O=C(Nc1ccncn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H18F3N7O.C16H15F3N4.C4H5N3/c22-21(23,24)17-10-13(5-8-26-17)15-3-4-16-19(28-15)31(14-2-1-9-30(16)11-14)20(32)29-18-6-7-25-12-27-18;17-16(18,19)14-8-10(5-6-20-14)12-3-4-13-15(22-12)21-11-2-1-7-23(13)9-11;5-4-1-2-6-3-7-4/h3-8,10,12,14H,1-2,9,11H2,(H,25,27,29,32);3-6,8,11H,1-2,7,9H2,(H,21,22);1-3H,(H2,5,6,7)/t14-;11-;/m00./s1
InChIKeyLWTZWZCRQUQNMI-QYQBPCCFSA-N
MW856.84 g/mol
LogP7.59
Rot. Bonds3

About pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 159479199) has the molecular formula C41H38F6N14O and a molecular weight of 856.84 g/mol. Its IUPAC name is pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Namepyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID159479199
Molecular FormulaC41H38F6N14O
Molecular Weight856.84 g/mol
Exact Mass856.33
IUPAC Namepyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Nc1ccncn1.O=C(Nc1ccncn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C21H18F3N7O.C16H15F3N4.C4H5N3/c22-21(23,24)17-10-13(5-8-26-17)15-3-4-16-19(28-15)31(14-2-1-9-30(16)11-14)20(32)29-18-6-7-25-12-27-18;17-16(18,19)14-8-10(5-6-20-14)12-3-4-13-15(22-12)21-11-2-1-7-23(13)9-11;5-4-1-2-6-3-7-4/h3-8,10,12,14H,1-2,9,11H2,(H,25,27,29,32);3-6,8,11H,1-2,7,9H2,(H,21,22);1-3H,(H2,5,6,7)/t14-;11-;/m00./s1
InChIKeyLWTZWZCRQUQNMI-QYQBPCCFSA-N
XLogP7.59
TPSA179.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.84
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene with MolForge

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Related Compounds

7-[3-(Trifluoromethyl)pyridin-2-yl]-N-[5-(trifluoromethyl)-pyridin-2-yl]-1,5-naphthyridin-4-amine
CID 46203540
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 46203864
N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-amine
CID 49863783
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyrimidin-2-yl)-1,8-naphthyridin-4-amine
CID 49863784
N-(5-(trifluoromethyl)pyridin-2-yl)-7-(5-(trifluoromethyl)pyrimidin-4-yl)-1,8-naphthyridin-4-amine
CID 49863827
N-phenyl-2-pyridin-4-yl-4-(2-pyridin-2-ylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 50944015
N-[(5,5-difluoropiperidin-3-yl)methyl]-7-[6-(dimethylamino)pyridin-3-yl]pyrido[3,4-b]pyrazin-5-amine
CID 68310172
N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 141494027
N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 141494048
N-(3-fluorophenyl)-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71450487
4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71450488
N-phenyl-4-[(2-phenyl-4H-imidazol-4-yl)methylamino]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71452032

Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 159479199) is pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is FC(F)(F)c1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Nc1ccncn1.O=C(Nc1ccncn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is LWTZWZCRQUQNMI-QYQBPCCFSA-N. The full InChI is InChI=1S/C21H18F3N7O.C16H15F3N4.C4H5N3/c22-21(23,24)17-10-13(5-8-26-17)15-3-4-16-19(28-15)31(14-2-1-9-30(16)11-14)20(32)29-18-6-7-25-12-27-18;17-16(18,19)14-8-10(5-6-20-14)12-3-4-13-15(22-12)21-11-2-1-7-23(13)9-11;5-4-1-2-6-3-7-4/h3-8,10,12,14H,1-2,9,11H2,(H,25,27,29,32);3-6,8,11H,1-2,7,9H2,(H,21,22);1-3H,(H2,5,6,7)/t14-;11-;/m00./s1.
What are the key properties of pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 856.84 g/mol, XLogP of 7.59, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-amine;(9S)-N-pyrimidin-4-yl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 159479199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).