N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide

C36H45ClN8O3S — CID 171565767

About N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide

N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide (PubChem CID 171565767) has the molecular formula C36H45ClN8O3S and a molecular weight of 705.33 g/mol. Its IUPAC name is N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide.

Molecular Properties

• Compound Name: N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide
• PubChem CID: 171565767
• Molecular Formula: C36H45ClN8O3S
• Molecular Weight: 705.33 g/mol
• Exact Mass: 704.30
• IUPAC Name: N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide
• SMILES: CC(Cc1cccc(S(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)c1)CN1CCC(c2ccc3c(N(C=O)CCC=O)nn(C)c3c2)CC1
• InChI: InChI=1S/C36H45ClN8O3S/c1-26(19-27-5-3-6-32(20-27)49(48)45-16-11-31(12-17-45)40-36-38-22-30(37)23-39-36)24-43-14-9-28(10-15-43)29-7-8-33-34(21-29)42(2)41-35(33)44(25-47)13-4-18-46/h3,5-8,18,20-23,25-26,28,31H,4,9-17,19,24H2,1-2H3,(H,38,39,40)
• InChIKey: GMAGJWOVUJPZPJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 116.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.33
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide?

The IUPAC name of N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide (CID 171565767) is N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide.

What is the SMILES notation for N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide?

The canonical SMILES for N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide is CC(Cc1cccc(S(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)c1)CN1CCC(c2ccc3c(N(C=O)CCC=O)nn(C)c3c2)CC1.

What is the InChIKey of N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide?

The InChIKey is GMAGJWOVUJPZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN8O3S/c1-26(19-27-5-3-6-32(20-27)49(48)45-16-11-31(12-17-45)40-36-38-22-30(37)23-39-36)24-43-14-9-28(10-15-43)29-7-8-33-34(21-29)42(2)41-35(33)44(25-47)13-4-18-46/h3,5-8,18,20-23,25-26,28,31H,4,9-17,19,24H2,1-2H3,(H,38,39,40).

What are the key properties of N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide?

N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide has a molecular weight of 705.33 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-N-(3-oxopropyl)formamide is sourced from PubChem (CID 171565767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).