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

C30H34N6O2 — CID 162362106

About N-[3-[3-[3-(dimethylamino)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-(dimethylamino)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362106) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[3-[3-[3-(dimethylamino)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-(dimethylamino)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 162362106
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: N-[3-[3-[3-(dimethylamino)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(OCCCN(C)C)c5)c4)CC3)c12
• InChI: InChI=1S/C30H34N6O2/c1-21-19-31-29-27(21)28(32-20-33-29)22-11-14-36(15-12-22)30(37)34-25-9-4-7-23(17-25)24-8-5-10-26(18-24)38-16-6-13-35(2)3/h4-5,7-11,17-20H,6,12-16H2,1-3H3,(H,34,37)(H,31,32,33)
• InChIKey: MDYDSFMWSXOLFP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(dimethylamino)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-(dimethylamino)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362106) is N-[3-[3-[3-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(OCCCN(C)C)c5)c4)CC3)c12.

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

The InChIKey is MDYDSFMWSXOLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-21-19-31-29-27(21)28(32-20-33-29)22-11-14-36(15-12-22)30(37)34-25-9-4-7-23(17-25)24-8-5-10-26(18-24)38-16-6-13-35(2)3/h4-5,7-11,17-20H,6,12-16H2,1-3H3,(H,34,37)(H,31,32,33).

What are the key properties of N-[3-[3-[3-(dimethylamino)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-(dimethylamino)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 510.64 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-(dimethylamino)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 162362106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).