3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea

C38H46N10O5S — CID 174271923

About 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea

3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea (PubChem CID 174271923) has the molecular formula C38H46N10O5S and a molecular weight of 754.92 g/mol. Its IUPAC name is 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea.

Molecular Properties

• Compound Name: 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea
• PubChem CID: 174271923
• Molecular Formula: C38H46N10O5S
• Molecular Weight: 754.92 g/mol
• Exact Mass: 754.34
• IUPAC Name: 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea
• SMILES: CNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C)c7n6)CC5)c4)CC3)ccc12
• InChI: InChI=1S/C38H46N10O5S/c1-39-38(51)48(16-5-21-49)36-32-10-8-28(23-33(32)45(3)43-36)27-12-17-46(18-13-27)25-26-6-4-7-31(22-26)54(52,53)47-19-14-30(15-20-47)41-37-40-24-29-9-11-34(50)44(2)35(29)42-37/h4,6-11,21-24,27,30H,5,12-20,25H2,1-3H3,(H,39,51)(H,40,41,42)
• InChIKey: CLNWNMAPMKDIEJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 167.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.92
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea?

The IUPAC name of 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea (CID 174271923) is 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea.

What is the SMILES notation for 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea?

The canonical SMILES for 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea is CNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C)c7n6)CC5)c4)CC3)ccc12.

What is the InChIKey of 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea?

The InChIKey is CLNWNMAPMKDIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N10O5S/c1-39-38(51)48(16-5-21-49)36-32-10-8-28(23-33(32)45(3)43-36)27-12-17-46(18-13-27)25-26-6-4-7-31(22-26)54(52,53)47-19-14-30(15-20-47)41-37-40-24-29-9-11-34(50)44(2)35(29)42-37/h4,6-11,21-24,27,30H,5,12-20,25H2,1-3H3,(H,39,51)(H,40,41,42).

What are the key properties of 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea?

3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea has a molecular weight of 754.92 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[1-methyl-6-[1-[[3-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea is sourced from PubChem (CID 174271923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).