1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol

C48H52F2N20O2S2 — CID 123398079

About 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol

1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol (PubChem CID 123398079) has the molecular formula C48H52F2N20O2S2 and a molecular weight of 1043.21 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
• PubChem CID: 123398079
• Molecular Formula: C48H52F2N20O2S2
• Molecular Weight: 1043.21 g/mol
• Exact Mass: 1042.40
• IUPAC Name: 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol
• SMILES: Cc1nn(CC(C)O)cc1Nc1nc(-c2cc(Sc3cnc(N4CCN(c5ncnc(Nc6cnn(CC(C)O)c6C)n5)CC4)nc3)ccc2F)nc(N2CCN(c3ncc(Sc4ccc(F)cc4)cn3)CC2)n1
• InChI: InChI=1S/C48H52F2N20O2S2/c1-29(71)25-69-27-41(31(3)64-69)59-44-60-42(61-48(63-44)68-17-13-66(14-18-68)45-51-20-36(21-52-45)73-34-7-5-33(49)6-8-34)38-19-35(9-10-39(38)50)74-37-22-53-46(54-23-37)65-11-15-67(16-12-65)47-56-28-55-43(62-47)58-40-24-57-70(32(40)4)26-30(2)72/h5-10,19-24,27-30,71-72H,11-18,25-26H2,1-4H3,(H,55,56,58,62)(H,59,60,61,63)
• InChIKey: FYKFPYLIEYKZFI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 242.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.21
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol (CID 123398079) is 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol.

What is the SMILES notation for 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol is Cc1nn(CC(C)O)cc1Nc1nc(-c2cc(Sc3cnc(N4CCN(c5ncnc(Nc6cnn(CC(C)O)c6C)n5)CC4)nc3)ccc2F)nc(N2CCN(c3ncc(Sc4ccc(F)cc4)cn3)CC2)n1.

What is the InChIKey of 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?

The InChIKey is FYKFPYLIEYKZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F2N20O2S2/c1-29(71)25-69-27-41(31(3)64-69)59-44-60-42(61-48(63-44)68-17-13-66(14-18-68)45-51-20-36(21-52-45)73-34-7-5-33(49)6-8-34)38-19-35(9-10-39(38)50)74-37-22-53-46(54-23-37)65-11-15-67(16-12-65)47-56-28-55-43(62-47)58-40-24-57-70(32(40)4)26-30(2)72/h5-10,19-24,27-30,71-72H,11-18,25-26H2,1-4H3,(H,55,56,58,62)(H,59,60,61,63).

What are the key properties of 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol?

1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol has a molecular weight of 1043.21 g/mol, XLogP of 5.80, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-5-[2-[4-[4-[[1-(2-hydroxypropyl)-5-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]sulfanylphenyl]-6-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-methylpyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 123398079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).