1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea

C33H45N9O — CID 71067071

About 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea

1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea (PubChem CID 71067071) has the molecular formula C33H45N9O and a molecular weight of 583.79 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea
• PubChem CID: 71067071
• Molecular Formula: C33H45N9O
• Molecular Weight: 583.79 g/mol
• Exact Mass: 583.37
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea
• SMILES: CN1CCN(C2=CC=CC3=NC(CN(C)[C@H]4CCCc5cccnc54)C(CNC(=O)Nc4ccc(N(C)C)cc4)N23)CC1
• InChI: InChI=1S/C33H45N9O/c1-38(2)26-15-13-25(14-16-26)36-33(43)35-22-29-27(23-40(4)28-10-5-8-24-9-7-17-34-32(24)28)37-30-11-6-12-31(42(29)30)41-20-18-39(3)19-21-41/h6-7,9,11-17,27-29H,5,8,10,18-23H2,1-4H3,(H2,35,36,43)/t27?,28-,29?/m0/s1
• InChIKey: KAHBXZVAMGUHHY-VJPAEBCTSA-N
• XLogP: 3.39
• TPSA: 82.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.79
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea (CID 71067071) is 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea.

What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea?

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea is CN1CCN(C2=CC=CC3=NC(CN(C)[C@H]4CCCc5cccnc54)C(CNC(=O)Nc4ccc(N(C)C)cc4)N23)CC1.

What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea?

The InChIKey is KAHBXZVAMGUHHY-VJPAEBCTSA-N. The full InChI is InChI=1S/C33H45N9O/c1-38(2)26-15-13-25(14-16-26)36-33(43)35-22-29-27(23-40(4)28-10-5-8-24-9-7-17-34-32(24)28)37-30-11-6-12-31(42(29)30)41-20-18-39(3)19-21-41/h6-7,9,11-17,27-29H,5,8,10,18-23H2,1-4H3,(H2,35,36,43)/t27?,28-,29?/m0/s1.

What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea?

1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea has a molecular weight of 583.79 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-3-[[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]methyl]urea is sourced from PubChem (CID 71067071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).