(3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol

C57H65FN20O2 — CID 144832629

IUPAC(3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESCCN1CCO[C@H](Cn2cc(Nc3nc(-c4cc(Cc5cnc(N6CCN(c7ncnc(Nc8ccc(N9CCC[C@H](O)C9)cc8)n7)CC6)nc5)ccc4F)nc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cn2)C1
InChIInChI=1S/C57H65FN20O2/c1-2-72-25-26-80-48(37-72)38-78-35-45(34-65-78)67-53-68-51(69-57(71-53)76-23-19-74(20-24-76)54-59-30-42(31-60-54)27-40-7-4-3-5-8-40)49-29-41(10-15-50(49)58)28-43-32-61-55(62-33-43)73-17-21-75(22-18-73)56-64-39-63-52(70-56)66-44-11-13-46(14-12-44)77-16-6-9-47(79)36-77/h3-5,7-8,10-15,29-35,39,47-48,79H,2,6,9,16-28,36-38H2,1H3,(H,63,64,66,70)(H,67,68,69,71)/t47-,48-/m0/s1
InChIKeyLCBLXSZHCRDNOZ-CRKOEVGVSA-N
MW1081.28 g/mol
LogP5.64
Rot. Bonds17

About (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol

(3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol (PubChem CID 144832629) has the molecular formula C57H65FN20O2 and a molecular weight of 1081.28 g/mol. Its IUPAC name is (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
PubChem CID144832629
Molecular FormulaC57H65FN20O2
Molecular Weight1081.28 g/mol
Exact Mass1080.56
IUPAC Name(3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol
SMILESCCN1CCO[C@H](Cn2cc(Nc3nc(-c4cc(Cc5cnc(N6CCN(c7ncnc(Nc8ccc(N9CCC[C@H](O)C9)cc8)n7)CC6)nc5)ccc4F)nc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cn2)C1
InChIInChI=1S/C57H65FN20O2/c1-2-72-25-26-80-48(37-72)38-78-35-45(34-65-78)67-53-68-51(69-57(71-53)76-23-19-74(20-24-76)54-59-30-42(31-60-54)27-40-7-4-3-5-8-40)49-29-41(10-15-50(49)58)28-43-32-61-55(62-33-43)73-17-21-75(22-18-73)56-64-39-63-52(70-56)66-44-11-13-46(14-12-44)77-16-6-9-47(79)36-77/h3-5,7-8,10-15,29-35,39,47-48,79H,2,6,9,16-28,36-38H2,1H3,(H,63,64,66,70)(H,67,68,69,71)/t47-,48-/m0/s1
InChIKeyLCBLXSZHCRDNOZ-CRKOEVGVSA-N
XLogP5.64
TPSA219.68 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.28
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

US10954216, Example 51
CID 142395352
1-[1-[4-[[4-(3-Fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol
CID 25221921
1-[1-[4-[[4-(3-Fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
CID 25222262
US10954216, Example 96
CID 142395434
US10954216, Example 105
CID 142395442
US10954216, Example 81
CID 142395613
2-[4-[4-[[5-Fluoro-4-(2-morpholin-4-ylquinazolin-6-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanol
CID 177381741
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(6-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221590
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221698
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221699
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(5-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25222697
1-[1-[4-[[4-(3-Morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol
CID 25221922

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol (CID 144832629) is (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol is CCN1CCO[C@H](Cn2cc(Nc3nc(-c4cc(Cc5cnc(N6CCN(c7ncnc(Nc8ccc(N9CCC[C@H](O)C9)cc8)n7)CC6)nc5)ccc4F)nc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cn2)C1.
What is the InChIKey of (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
The InChIKey is LCBLXSZHCRDNOZ-CRKOEVGVSA-N. The full InChI is InChI=1S/C57H65FN20O2/c1-2-72-25-26-80-48(37-72)38-78-35-45(34-65-78)67-53-68-51(69-57(71-53)76-23-19-74(20-24-76)54-59-30-42(31-60-54)27-40-7-4-3-5-8-40)49-29-41(10-15-50(49)58)28-43-32-61-55(62-33-43)73-17-21-75(22-18-73)56-64-39-63-52(70-56)66-44-11-13-46(14-12-44)77-16-6-9-47(79)36-77/h3-5,7-8,10-15,29-35,39,47-48,79H,2,6,9,16-28,36-38H2,1H3,(H,63,64,66,70)(H,67,68,69,71)/t47-,48-/m0/s1.
What are the key properties of (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol?
(3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol has a molecular weight of 1081.28 g/mol, XLogP of 5.64, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[4-[4-[5-[[3-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-[[1-[[(2S)-4-ethylmorpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]-4-fluorophenyl]methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol is sourced from PubChem (CID 144832629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).