pyrimidin-5-amine;(9S)-N-pyrimidin-5-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 158026512

About pyrimidin-5-amine;(9S)-N-pyrimidin-5-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-5-amine;(9S)-N-pyrimidin-5-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 158026512) has the molecular formula C41H38F6N14O and a molecular weight of 856.84 g/mol. Its IUPAC name is pyrimidin-5-amine;(9S)-N-pyrimidin-5-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 Name: pyrimidin-5-amine;(9S)-N-pyrimidin-5-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: 158026512
• Molecular Formula: C41H38F6N14O
• Molecular Weight: 856.84 g/mol
• Exact Mass: 856.33
• IUPAC Name: pyrimidin-5-amine;(9S)-N-pyrimidin-5-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
• SMILES: FC(F)(F)c1cc(-c2ccc3c(n2)N[C@H]2CCCN3C2)ccn1.Nc1cncnc1.O=C(Nc1cncnc1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
• InChI: InChI=1S/C21H18F3N7O.C16H15F3N4.C4H5N3/c22-21(23,24)18-8-13(5-6-27-18)16-3-4-17-19(29-16)31(15-2-1-7-30(17)11-15)20(32)28-14-9-25-12-26-10-14;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;5-4-1-6-3-7-2-4/h3-6,8-10,12,15H,1-2,7,11H2,(H,28,32);3-6,8,11H,1-2,7,9H2,(H,21,22);1-3H,5H2/t15-;11-;/m00./s1
• InChIKey: FGQXVYFIXWVNJH-IPTOZVTRSA-N
• XLogP: 7.59
• TPSA: 179.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.84
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-amine;(9S)-N-pyrimidin-5-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-5-amine;(9S)-N-pyrimidin-5-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 158026512) is pyrimidin-5-amine;(9S)-N-pyrimidin-5-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-5-amine;(9S)-N-pyrimidin-5-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-5-amine;(9S)-N-pyrimidin-5-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.Nc1cncnc1.O=C(Nc1cncnc1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.

What is the InChIKey of pyrimidin-5-amine;(9S)-N-pyrimidin-5-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 FGQXVYFIXWVNJH-IPTOZVTRSA-N. The full InChI is InChI=1S/C21H18F3N7O.C16H15F3N4.C4H5N3/c22-21(23,24)18-8-13(5-6-27-18)16-3-4-17-19(29-16)31(15-2-1-7-30(17)11-15)20(32)28-14-9-25-12-26-10-14;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;5-4-1-6-3-7-2-4/h3-6,8-10,12,15H,1-2,7,11H2,(H,28,32);3-6,8,11H,1-2,7,9H2,(H,21,22);1-3H,5H2/t15-;11-;/m00./s1.

What are the key properties of pyrimidin-5-amine;(9S)-N-pyrimidin-5-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-5-amine;(9S)-N-pyrimidin-5-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-5-amine;(9S)-N-pyrimidin-5-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 158026512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).