tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate

C38H46N8O5S — CID 166041972

About tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 166041972) has the molecular formula C38H46N8O5S and a molecular weight of 726.90 g/mol. Its IUPAC name is tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 166041972
• Molecular Formula: C38H46N8O5S
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.33
• IUPAC Name: tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)CC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
• InChI: InChI=1S/C38H46N8O5S/c1-24-8-10-29(11-9-24)52(48,49)45-19-15-31-30(12-16-39-36(31)45)35-40-32(22-33(41-35)44-20-21-50-23-25(44)2)34-26(3)42-46(27(34)4)28-13-17-43(18-14-28)37(47)51-38(5,6)7/h8-12,15-16,19,22,25,28H,13-14,17-18,20-21,23H2,1-7H3/t25-/m1/s1
• InChIKey: WYXNQJPMFHRMIH-RUZDIDTESA-N
• XLogP: 6.32
• TPSA: 137.57 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 166041972) is tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)CC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.

What is the InChIKey of tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is WYXNQJPMFHRMIH-RUZDIDTESA-N. The full InChI is InChI=1S/C38H46N8O5S/c1-24-8-10-29(11-9-24)52(48,49)45-19-15-31-30(12-16-39-36(31)45)35-40-32(22-33(41-35)44-20-21-50-23-25(44)2)34-26(3)42-46(27(34)4)28-13-17-43(18-14-28)37(47)51-38(5,6)7/h8-12,15-16,19,22,25,28H,13-14,17-18,20-21,23H2,1-7H3/t25-/m1/s1.

What are the key properties of tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 726.90 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166041972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).