N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine

C62H71FN20OS — CID 144832606

About N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine

N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 144832606) has the molecular formula C62H71FN20OS and a molecular weight of 1163.45 g/mol. Its IUPAC name is N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 144832606
• Molecular Formula: C62H71FN20OS
• Molecular Weight: 1163.45 g/mol
• Exact Mass: 1162.58
• IUPAC Name: N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: CC.Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1CC1CNCCO1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CNCC6)n4)C(Cc4ccccc4)C3)nc2)cc1
• InChI: InChI=1S/C34H35N9.C26H30FN11OS.C2H6/c1-3-7-25(8-4-1)17-27-20-36-33(37-21-27)42-15-16-43(31(23-42)18-26-9-5-2-6-10-26)34-39-24-38-32(41-34)40-30-12-11-28-13-14-35-22-29(28)19-30;1-18-23(15-33-38(18)16-20-12-28-6-11-39-20)34-24-31-17-32-26(35-24)37-9-7-36(8-10-37)25-29-13-22(14-30-25)40-21-4-2-19(27)3-5-21;1-2/h1-12,19-21,24,31,35H,13-18,22-23H2,(H,38,39,40,41);2-5,13-15,17,20,28H,6-12,16H2,1H3,(H,31,32,34,35);1-2H3
• InChIKey: YIJNHHFXBKWGLE-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 217.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.45
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 144832606) is N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is CC.Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1CC1CNCCO1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CNCC6)n4)C(Cc4ccccc4)C3)nc2)cc1.

What is the InChIKey of N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The InChIKey is YIJNHHFXBKWGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9.C26H30FN11OS.C2H6/c1-3-7-25(8-4-1)17-27-20-36-33(37-21-27)42-15-16-43(31(23-42)18-26-9-5-2-6-10-26)34-39-24-38-32(41-34)40-30-12-11-28-13-14-35-22-29(28)19-30;1-18-23(15-33-38(18)16-20-12-28-6-11-39-20)34-24-31-17-32-26(35-24)37-9-7-36(8-10-37)25-29-13-22(14-30-25)40-21-4-2-19(27)3-5-21;1-2/h1-12,19-21,24,31,35H,13-18,22-23H2,(H,38,39,40,41);2-5,13-15,17,20,28H,6-12,16H2,1H3,(H,31,32,34,35);1-2H3.

What are the key properties of N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 1163.45 g/mol, XLogP of 8.12, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;ethane;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 144832606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).