N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine

C78H83F2N29O2S2 — CID 161139137

About N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine

N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 161139137) has the molecular formula C78H83F2N29O2S2 and a molecular weight of 1560.85 g/mol. Its IUPAC name is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 161139137
• Molecular Formula: C78H83F2N29O2S2
• Molecular Weight: 1560.85 g/mol
• Exact Mass: 1559.67
• IUPAC Name: N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cnn1C1COC1.Cc1nn(C2COC2)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CN(C5CC5)CC6)n4)CC3)nc2)cc1
• InChI: InChI=1S/C30H33N9.2C24H25FN10OS/c1-2-4-22(5-3-1)16-23-18-31-29(32-19-23)37-12-14-38(15-13-37)30-34-21-33-28(36-30)35-26-7-6-24-10-11-39(27-8-9-27)20-25(24)17-26;1-16-20(12-35(32-16)17-13-36-14-17)30-22-28-15-29-24(31-22)34-8-6-33(7-9-34)23-26-10-18(11-27-23)37-21-5-3-2-4-19(21)25;1-16-20(12-30-35(16)17-13-36-14-17)31-22-28-15-29-24(32-22)34-8-6-33(7-9-34)23-26-10-18(11-27-23)37-21-5-3-2-4-19(21)25/h1-7,17-19,21,27H,8-16,20H2,(H,33,34,35,36);2-5,10-12,15,17H,6-9,13-14H2,1H3,(H,28,29,30,31);2-5,10-12,15,17H,6-9,13-14H2,1H3,(H,28,29,31,32)
• InChIKey: UNEUBFOJXKAMJZ-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 306.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.85
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 161139137) is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine is Cc1c(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cnn1C1COC1.Cc1nn(C2COC2)cc1Nc1ncnc(N2CCN(c3ncc(Sc4ccccc4F)cn3)CC2)n1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5ccc6c(c5)CN(C5CC5)CC6)n4)CC3)nc2)cc1.

What is the InChIKey of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

The InChIKey is UNEUBFOJXKAMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9.2C24H25FN10OS/c1-2-4-22(5-3-1)16-23-18-31-29(32-19-23)37-12-14-38(15-13-37)30-34-21-33-28(36-30)35-26-7-6-24-10-11-39(27-8-9-27)20-25(24)17-26;1-16-20(12-35(32-16)17-13-36-14-17)30-22-28-15-29-24(31-22)34-8-6-33(7-9-34)23-26-10-18(11-27-23)37-21-5-3-2-4-19(21)25;1-16-20(12-30-35(16)17-13-36-14-17)31-22-28-15-29-24(32-22)34-8-6-33(7-9-34)23-26-10-18(11-27-23)37-21-5-3-2-4-19(21)25/h1-7,17-19,21,27H,8-16,20H2,(H,33,34,35,36);2-5,10-12,15,17H,6-9,13-14H2,1H3,(H,28,29,30,31);2-5,10-12,15,17H,6-9,13-14H2,1H3,(H,28,29,31,32).

What are the key properties of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?

N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 1560.85 g/mol, XLogP of 10.04, 21 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 161139137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).