trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C40H41N15O2S2 — CID 145256389

About trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 145256389) has the molecular formula C40H41N15O2S2 and a molecular weight of 828.01 g/mol. Its IUPAC name is trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 145256389
• Molecular Formula: C40H41N15O2S2
• Molecular Weight: 828.01 g/mol
• Exact Mass: 827.30
• IUPAC Name: trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: Cc1ncccc1-n1cc(N(c2nc(NC3CCC(O)CC3)c3sccc3n2)C2C[C@H](Nc3nc(Nc4cnn(-c5ccncn5)c4)nc4ccsc34)CC[C@H]2O)cn1
• InChI: InChI=1S/C40H41N15O2S2/c1-23-31(3-2-13-42-23)53-21-27(19-45-53)55(40-50-30-12-16-59-36(30)38(52-40)46-24-4-7-28(56)8-5-24)32-17-25(6-9-33(32)57)47-37-35-29(11-15-58-35)49-39(51-37)48-26-18-44-54(20-26)34-10-14-41-22-43-34/h2-3,10-16,18-22,24-25,28,32-33,56-57H,4-9,17H2,1H3,(H,46,50,52)(H2,47,48,49,51)/t24?,25-,28?,32?,33-/m1/s1
• InChIKey: AFOFVDLWDVBTOY-JOAIMVDTSA-N
• XLogP: 6.55
• TPSA: 205.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.01
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 145256389) is trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is Cc1ncccc1-n1cc(N(c2nc(NC3CCC(O)CC3)c3sccc3n2)C2C[C@H](Nc3nc(Nc4cnn(-c5ccncn5)c4)nc4ccsc34)CC[C@H]2O)cn1.

What is the InChIKey of trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is AFOFVDLWDVBTOY-JOAIMVDTSA-N. The full InChI is InChI=1S/C40H41N15O2S2/c1-23-31(3-2-13-42-23)53-21-27(19-45-53)55(40-50-30-12-16-59-36(30)38(52-40)46-24-4-7-28(56)8-5-24)32-17-25(6-9-33(32)57)47-37-35-29(11-15-58-35)49-39(51-37)48-26-18-44-54(20-26)34-10-14-41-22-43-34/h2-3,10-16,18-22,24-25,28,32-33,56-57H,4-9,17H2,1H3,(H,46,50,52)(H2,47,48,49,51)/t24?,25-,28?,32?,33-/m1/s1.

What are the key properties of trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 828.01 g/mol, XLogP of 6.55, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,4R)-2-[[4-[(4-hydroxycyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]-[1-(2-methyl-3-pyridinyl)pyrazol-4-yl]amino]-4-[[2-[(1-pyrimidin-4-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 145256389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).