N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C29H32N6O4S — CID 162362135

About N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362135) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 162362135
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-c5cccc(OCCCNS(C)(=O)=O)c5)c4)CC3)c12
• InChI: InChI=1S/C29H32N6O4S/c1-20-18-30-28-26(20)27(31-19-32-28)21-10-13-35(14-11-21)29(36)34-24-8-3-6-22(16-24)23-7-4-9-25(17-23)39-15-5-12-33-40(2,37)38/h3-4,6-10,16-19,33H,5,11-15H2,1-2H3,(H,34,36)(H,30,31,32)
• InChIKey: LBTIFWLBYCBNOX-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362135) is N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-c5cccc(OCCCNS(C)(=O)=O)c5)c4)CC3)c12.

What is the InChIKey of N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is LBTIFWLBYCBNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-20-18-30-28-26(20)27(31-19-32-28)21-10-13-35(14-11-21)29(36)34-24-8-3-6-22(16-24)23-7-4-9-25(17-23)39-15-5-12-33-40(2,37)38/h3-4,6-10,16-19,33H,5,11-15H2,1-2H3,(H,34,36)(H,30,31,32).

What are the key properties of N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?

N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-(methanesulfonamido)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).