1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea

C33H38N8O — CID 67161459

About 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea

1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea (PubChem CID 67161459) has the molecular formula C33H38N8O and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea
• PubChem CID: 67161459
• Molecular Formula: C33H38N8O
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.32
• IUPAC Name: 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea
• SMILES: CC(C)[C@H](C)NC(=O)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN(C)C)c3)n2)c1
• InChI: InChI=1S/C33H38N8O/c1-22(2)23(3)35-33(42)37-27-13-9-11-25(21-27)30-31(41-18-7-6-14-29(41)39-30)28-15-17-34-32(38-28)36-26-12-8-10-24(20-26)16-19-40(4)5/h6-15,17-18,20-23H,16,19H2,1-5H3,(H,34,36,38)(H2,35,37,42)/t23-/m0/s1
• InChIKey: IPCGSPRHQOIFAM-QHCPKHFHSA-N
• XLogP: 6.47
• TPSA: 99.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea?

The IUPAC name of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea (CID 67161459) is 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea.

What is the SMILES notation for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea?

The canonical SMILES for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea is CC(C)[C@H](C)NC(=O)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(CCN(C)C)c3)n2)c1.

What is the InChIKey of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea?

The InChIKey is IPCGSPRHQOIFAM-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H38N8O/c1-22(2)23(3)35-33(42)37-27-13-9-11-25(21-27)30-31(41-18-7-6-14-29(41)39-30)28-15-17-34-32(38-28)36-26-12-8-10-24(20-26)16-19-40(4)5/h6-15,17-18,20-23H,16,19H2,1-5H3,(H,34,36,38)(H2,35,37,42)/t23-/m0/s1.

What are the key properties of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea?

1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea has a molecular weight of 562.72 g/mol, XLogP of 6.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(2S)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 67161459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).