4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine

C125H116F3N45OS — CID 157390688

About 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine

4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine (PubChem CID 157390688) has the molecular formula C125H116F3N45OS and a molecular weight of 2353.68 g/mol. Its IUPAC name is 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine.

Molecular Properties

• Compound Name: 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine
• PubChem CID: 157390688
• Molecular Formula: C125H116F3N45OS
• Molecular Weight: 2353.68 g/mol
• Exact Mass: 2352.01
• IUPAC Name: 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc(Oc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@H](N)c6ccccc6)cn5)CC4)ncnn3c2)cn1.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1.N#Cc1ccc(-c2cc3c(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)ncnn3c2)cc1
• InChI: InChI=1S/C28H24N8.C25H24FN9.C25H26N10.C24H22FN9O.C23H20FN9S/c29-16-22-6-8-24(9-7-22)25-15-26-27(32-20-33-36(26)19-25)34-10-12-35(13-11-34)28-30-17-23(18-31-28)14-21-4-2-1-3-5-21;1-32-15-21(14-30-32)20-11-23-24(29-17-31-35(23)16-20)33-6-8-34(9-7-33)25-27-12-19(13-28-25)10-18-2-4-22(26)5-3-18;1-32-15-21(14-30-32)19-11-22-24(29-17-31-35(22)16-19)33-7-9-34(10-8-33)25-27-12-20(13-28-25)23(26)18-5-3-2-4-6-18;1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)35-20-4-2-19(25)3-5-20;24-19-3-1-2-4-21(19)34-18-12-25-23(26-13-18)32-7-5-31(6-8-32)22-20-9-16(17-10-28-29-11-17)14-33(20)30-15-27-22/h1-9,15,17-20H,10-14H2;2-5,11-17H,6-10H2,1H3;2-6,11-17,23H,7-10,26H2,1H3;2-5,10-16H,6-9H2,1H3;1-4,9-15H,5-8H2,(H,28,29)/t;;23-;;/m..1../s1
• InChIKey: BLYSUFDUJDMUSY-WCLZIMLASA-N
• XLogP: 15.95
• TPSA: 453.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 46
• Rotatable Bonds: 25
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2353.68
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine?

The IUPAC name of 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine (CID 157390688) is 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine.

What is the SMILES notation for 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine?

The canonical SMILES for 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine is Cn1cc(-c2cc3c(N4CCN(c5ncc(Cc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc(Oc6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@H](N)c6ccccc6)cn5)CC4)ncnn3c2)cn1.Fc1ccccc1Sc1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1.N#Cc1ccc(-c2cc3c(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)ncnn3c2)cc1.

What is the InChIKey of 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine?

The InChIKey is BLYSUFDUJDMUSY-WCLZIMLASA-N. The full InChI is InChI=1S/C28H24N8.C25H24FN9.C25H26N10.C24H22FN9O.C23H20FN9S/c29-16-22-6-8-24(9-7-22)25-15-26-27(32-20-33-36(26)19-25)34-10-12-35(13-11-34)28-30-17-23(18-31-28)14-21-4-2-1-3-5-21;1-32-15-21(14-30-32)20-11-23-24(29-17-31-35(23)16-20)33-6-8-34(9-7-33)25-27-12-19(13-28-25)10-18-2-4-22(26)5-3-18;1-32-15-21(14-30-32)19-11-22-24(29-17-31-35(22)16-19)33-7-9-34(10-8-33)25-27-12-20(13-28-25)23(26)18-5-3-2-4-6-18;1-31-14-18(11-29-31)17-10-22-23(28-16-30-34(22)15-17)32-6-8-33(9-7-32)24-26-12-21(13-27-24)35-20-4-2-19(25)3-5-20;24-19-3-1-2-4-21(19)34-18-12-25-23(26-13-18)32-7-5-31(6-8-32)22-20-9-16(17-10-28-29-11-17)14-33(20)30-15-27-22/h1-9,15,17-20H,10-14H2;2-5,11-17H,6-10H2,1H3;2-6,11-17,23H,7-10,26H2,1H3;2-5,10-16H,6-9H2,1H3;1-4,9-15H,5-8H2,(H,28,29)/t;;23-;;/m..1../s1.

What are the key properties of 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine?

4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine has a molecular weight of 2353.68 g/mol, XLogP of 15.95, 25 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzonitrile;4-[4-[5-(4-fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(R)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanamine is sourced from PubChem (CID 157390688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).