(4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine

C56H54F9N13O2 — CID 167078705

About (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine

(4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine (PubChem CID 167078705) has the molecular formula C56H54F9N13O2 and a molecular weight of 1112.12 g/mol. Its IUPAC name is (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine.

Molecular Properties

• Compound Name: (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine
• PubChem CID: 167078705
• Molecular Formula: C56H54F9N13O2
• Molecular Weight: 1112.12 g/mol
• Exact Mass: 1111.44
• IUPAC Name: (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine
• SMILES: COc1cc(-c2cnc(NCCCCCC3CCN(C)c4ccccc43)c3c(C(F)(F)F)c[nH]c23)cc(OC)c1CNc1nc(C2C[C@H](Nc3ncnc4[nH]cc(C(F)(F)F)c34)c3ccccc3N2C)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C56H54F9N13O2/c1-77-19-17-29(31-13-7-9-15-39(31)77)12-6-5-11-18-66-49-44-35(54(57,58)59)25-67-47(44)33(23-68-49)30-20-42(79-3)34(43(21-30)80-4)24-69-51-46-37(56(63,64)65)27-71-52(46)76-48(75-51)41-22-38(32-14-8-10-16-40(32)78(41)2)74-53-45-36(55(60,61)62)26-70-50(45)72-28-73-53/h7-10,13-16,20-21,23,25-29,38,41,67H,5-6,11-12,17-19,22,24H2,1-4H3,(H,66,68)(H2,69,71,75,76)(H2,70,72,73,74)/t29?,38-,41?/m0/s1
• InChIKey: HNOHOSNTTAFEAQ-GWMLLJGFSA-N
• XLogP: 13.79
• TPSA: 172.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1112.12
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine?

The IUPAC name of (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine (CID 167078705) is (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine.

What is the SMILES notation for (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine?

The canonical SMILES for (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine is COc1cc(-c2cnc(NCCCCCC3CCN(C)c4ccccc43)c3c(C(F)(F)F)c[nH]c23)cc(OC)c1CNc1nc(C2C[C@H](Nc3ncnc4[nH]cc(C(F)(F)F)c34)c3ccccc3N2C)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine?

The InChIKey is HNOHOSNTTAFEAQ-GWMLLJGFSA-N. The full InChI is InChI=1S/C56H54F9N13O2/c1-77-19-17-29(31-13-7-9-15-39(31)77)12-6-5-11-18-66-49-44-35(54(57,58)59)25-67-47(44)33(23-68-49)30-20-42(79-3)34(43(21-30)80-4)24-69-51-46-37(56(63,64)65)27-71-52(46)76-48(75-51)41-22-38(32-14-8-10-16-40(32)78(41)2)74-53-45-36(55(60,61)62)26-70-50(45)72-28-73-53/h7-10,13-16,20-21,23,25-29,38,41,67H,5-6,11-12,17-19,22,24H2,1-4H3,(H,66,68)(H2,69,71,75,76)(H2,70,72,73,74)/t29?,38-,41?/m0/s1.

What are the key properties of (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine?

(4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine has a molecular weight of 1112.12 g/mol, XLogP of 13.79, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[4-[[2,6-dimethoxy-4-[4-[5-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)pentylamino]-3-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]methylamino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-methyl-N-[5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-amine is sourced from PubChem (CID 167078705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).