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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine

C61H46Cl2F6N14O — CID 157358954

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine (PubChem CID 157358954) has the molecular formula C61H46Cl2F6N14O and a molecular weight of 1176.03 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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine.

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine
• PubChem CID: 157358954
• Molecular Formula: C61H46Cl2F6N14O
• Molecular Weight: 1176.03 g/mol
• Exact Mass: 1174.33
• 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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine
• SMILES: Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1N=CC2.Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
• InChI: InChI=1S/C32H26ClF3N8O.C29H20ClF3N6/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;1-16-4-6-19-18(8-11-36-28(19)39-17-5-7-23(30)22(13-17)29(31,32)33)21(16)14-25-20(3-2-10-34-25)26-27-24(9-12-35-27)37-15-38-26/h4-5,7-13,15-17,25H,2-3,6,14H2,1H3,(H,37,43)(H,38,42);2-8,10-13,15H,9,14H2,1H3,(H,36,39)
• InChIKey: BIKKMFAFJKHLNK-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 178.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.03
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine?

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine (CID 157358954) 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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine.

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine?

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine is Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1N=CC2.Cc1ccc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine?

The InChIKey is BIKKMFAFJKHLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N8O.C29H20ClF3N6/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;1-16-4-6-19-18(8-11-36-28(19)39-17-5-7-23(30)22(13-17)29(31,32)33)21(16)14-25-20(3-2-10-34-25)26-27-24(9-12-35-27)37-15-38-26/h4-5,7-13,15-17,25H,2-3,6,14H2,1H3,(H,37,43)(H,38,42);2-8,10-13,15H,9,14H2,1H3,(H,36,39).

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine?

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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine has a molecular weight of 1176.03 g/mol, XLogP of 16.26, 11 rotatable bonds, 3 hydrogen bond donors, and 15 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;N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine is sourced from PubChem (CID 157358954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).