methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate

C29H41N7O3S — CID 159002099

About methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate

methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate (PubChem CID 159002099) has the molecular formula C29H41N7O3S and a molecular weight of 567.76 g/mol. Its IUPAC name is methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 159002099
• Molecular Formula: C29H41N7O3S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.30
• IUPAC Name: methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate
• SMILES: COC(=O)N1CCCN(C2CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC2)CC1
• InChI: InChI=1S/C29H41N7O3S/c1-20-19-40-28-26(20)27(32-25(33-28)16-21-17-30-36(18-21)24-8-14-39-15-9-24)31-22-4-6-23(7-5-22)34-10-3-11-35(13-12-34)29(37)38-2/h17-19,22-24H,3-16H2,1-2H3,(H,31,32,33)
• InChIKey: YTGSGVZKMDCBGH-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate (CID 159002099) is methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C2CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC2)CC1.

What is the InChIKey of methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate?

The InChIKey is YTGSGVZKMDCBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O3S/c1-20-19-40-28-26(20)27(32-25(33-28)16-21-17-30-36(18-21)24-8-14-39-15-9-24)31-22-4-6-23(7-5-22)34-10-3-11-35(13-12-34)29(37)38-2/h17-19,22-24H,3-16H2,1-2H3,(H,31,32,33).

What are the key properties of methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate?

methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate has a molecular weight of 567.76 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 159002099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).