6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

C69H69ClF9N13O6 — CID 159446249

About 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 159446249) has the molecular formula C69H69ClF9N13O6 and a molecular weight of 1382.83 g/mol. Its IUPAC name is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 159446249
• Molecular Formula: C69H69ClF9N13O6
• Molecular Weight: 1382.83 g/mol
• Exact Mass: 1381.50
• IUPAC Name: 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• SMILES: CC(C)(C)OC(=O)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1.C[C@@H](NC=O)Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1.C[C@H](Nc1cc(C(N)=O)nc(Cl)n1)C(N)=O.FC(F)(F)c1ccc(-c2cccc3c2CCNC3)cc1
• InChI: InChI=1S/C24H23F3N6O2.C21H22F3NO2.C16H14F3N.C8H10ClN5O2/c1-14(29-13-34)30-21-11-20(22(28)35)31-23(32-21)33-10-9-19-16(12-33)3-2-4-18(19)15-5-7-17(8-6-15)24(25,26)27;1-20(2,3)27-19(26)25-12-11-18-15(13-25)5-4-6-17(18)14-7-9-16(10-8-14)21(22,23)24;17-16(18,19)13-6-4-11(5-7-13)14-3-1-2-12-10-20-9-8-15(12)14;1-3(6(10)15)12-5-2-4(7(11)16)13-8(9)14-5/h2-8,11,13-14H,9-10,12H2,1H3,(H2,28,35)(H,29,34)(H,30,31,32);4-10H,11-13H2,1-3H3;1-7,20H,8-10H2;2-3H,1H3,(H2,10,15)(H2,11,16)(H,12,13,14)/t14-;;;3-/m0..0/s1
• InChIKey: LSUJSOBDOZKODN-ZOVFPBGJSA-N
• XLogP: 12.53
• TPSA: 278.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1382.83
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 159446249) is 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)OC(=O)N1CCc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1.C[C@@H](NC=O)Nc1cc(C(N)=O)nc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1.C[C@H](Nc1cc(C(N)=O)nc(Cl)n1)C(N)=O.FC(F)(F)c1ccc(-c2cccc3c2CCNC3)cc1.

What is the InChIKey of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is LSUJSOBDOZKODN-ZOVFPBGJSA-N. The full InChI is InChI=1S/C24H23F3N6O2.C21H22F3NO2.C16H14F3N.C8H10ClN5O2/c1-14(29-13-34)30-21-11-20(22(28)35)31-23(32-21)33-10-9-19-16(12-33)3-2-4-18(19)15-5-7-17(8-6-15)24(25,26)27;1-20(2,3)27-19(26)25-12-11-18-15(13-25)5-4-6-17(18)14-7-9-16(10-8-14)21(22,23)24;17-16(18,19)13-6-4-11(5-7-13)14-3-1-2-12-10-20-9-8-15(12)14;1-3(6(10)15)12-5-2-4(7(11)16)13-8(9)14-5/h2-8,11,13-14H,9-10,12H2,1H3,(H2,28,35)(H,29,34)(H,30,31,32);4-10H,11-13H2,1-3H3;1-7,20H,8-10H2;2-3H,1H3,(H2,10,15)(H2,11,16)(H,12,13,14)/t14-;;;3-/m0..0/s1.

What are the key properties of 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 1382.83 g/mol, XLogP of 12.53, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-chloropyrimidine-4-carboxamide;tert-butyl 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;6-[[(1R)-1-formamidoethyl]amino]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxamide;5-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 159446249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).