1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine

C59H44Cl2F6N16O — CID 167575829

About 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine

1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine (PubChem CID 167575829) has the molecular formula C59H44Cl2F6N16O and a molecular weight of 1178.01 g/mol. Its IUPAC name is 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine.

Molecular Properties

• Compound Name: 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine
• PubChem CID: 167575829
• Molecular Formula: C59H44Cl2F6N16O
• Molecular Weight: 1178.01 g/mol
• Exact Mass: 1176.32
• IUPAC Name: 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine
• SMILES: Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12
• InChI: InChI=1S/C32H26ClF3N8O.C27H18ClF3N8/c1-18-7-9-21-20(11-13-38-29(21)42-19-8-10-24(33)23(15-19)32(34,35)36)26(18)43-30-22(5-4-12-37-30)27-28-31(40-16-39-27)44(17-41-28)25-6-2-3-14-45-25;1-14-4-6-17-16(8-10-33-24(17)38-15-5-7-20(28)19(11-15)27(29,30)31)21(14)39-25-18(3-2-9-32-25)22-23-26(36-12-34-22)37-13-35-23/h4-5,7-13,15-17,25H,2-3,6,14H2,1H3,(H,37,43)(H,38,42);2-13H,1H3,(H,32,39)(H,33,38)(H,34,35,36,37)
• InChIKey: GNCGZXMHQCXJGB-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 206.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.01
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine?

The IUPAC name of 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine (CID 167575829) is 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine.

What is the SMILES notation for 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine?

The canonical SMILES for 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine is Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12.

What is the InChIKey of 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine?

The InChIKey is GNCGZXMHQCXJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N8O.C27H18ClF3N8/c1-18-7-9-21-20(11-13-38-29(21)42-19-8-10-24(33)23(15-19)32(34,35)36)26(18)43-30-22(5-4-12-37-30)27-28-31(40-16-39-27)44(17-41-28)25-6-2-3-14-45-25;1-14-4-6-17-16(8-10-33-24(17)38-15-5-7-20(28)19(11-15)27(29,30)31)21(14)39-25-18(3-2-9-32-25)22-23-26(36-12-34-22)37-13-35-23/h4-5,7-13,15-17,25H,2-3,6,14H2,1H3,(H,37,43)(H,38,42);2-13H,1H3,(H,32,39)(H,33,38)(H,34,35,36,37).

What are the key properties of 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine?

1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine has a molecular weight of 1178.01 g/mol, XLogP of 16.03, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]isoquinoline-1,5-diamine;1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 167575829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).