4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine

C55H63FN22OS — CID 123695848

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine (PubChem CID 123695848) has the molecular formula C55H63FN22OS and a molecular weight of 1099.33 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 123695848
• Molecular Formula: C55H63FN22OS
• Molecular Weight: 1099.33 g/mol
• Exact Mass: 1098.53
• IUPAC Name: 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine
• SMILES: CN(C)C1CC(c2cc(F)ccc2Sc2ncc(N3CCN(c4ncnc(Nc5cnn(CC6CNCCO6)c5)n4)CC3)nn2)N(Cc2cccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)c2)C1
• InChI: InChI=1S/C55H63FN22OS/c1-72(2)44-26-47(77(34-44)32-39-9-6-10-42(24-39)66-50-61-36-63-53(68-50)76-20-18-74(19-21-76)52-58-27-40(28-59-52)23-38-7-4-3-5-8-38)46-25-41(56)11-12-48(46)80-55-60-31-49(70-71-55)73-14-16-75(17-15-73)54-64-37-62-51(69-54)67-43-29-65-78(33-43)35-45-30-57-13-22-79-45/h3-12,24-25,27-29,31,33,36-37,44-45,47,57H,13-23,26,30,32,34-35H2,1-2H3,(H,61,63,66,68)(H,62,64,67,69)
• InChIKey: MEVYTDKGQVKJHN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 224.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.33
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine (CID 123695848) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine is CN(C)C1CC(c2cc(F)ccc2Sc2ncc(N3CCN(c4ncnc(Nc5cnn(CC6CNCCO6)c5)n4)CC3)nn2)N(Cc2cccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)c2)C1.

What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine?

The InChIKey is MEVYTDKGQVKJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63FN22OS/c1-72(2)44-26-47(77(34-44)32-39-9-6-10-42(24-39)66-50-61-36-63-53(68-50)76-20-18-74(19-21-76)52-58-27-40(28-59-52)23-38-7-4-3-5-8-38)46-25-41(56)11-12-48(46)80-55-60-31-49(70-71-55)73-14-16-75(17-15-73)54-64-37-62-51(69-54)67-43-29-65-78(33-43)35-45-30-57-13-22-79-45/h3-12,24-25,27-29,31,33,36-37,44-45,47,57H,13-23,26,30,32,34-35H2,1-2H3,(H,61,63,66,68)(H,62,64,67,69).

What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine?

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 1099.33 g/mol, XLogP of 5.12, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[[4-(dimethylamino)-2-[5-fluoro-2-[[6-[4-[4-[[1-(morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,2,4-triazin-3-yl]sulfanyl]phenyl]pyrrolidin-1-yl]methyl]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123695848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).