1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

C35H35F3N10O4 — CID 171091130

About 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (PubChem CID 171091130) has the molecular formula C35H35F3N10O4 and a molecular weight of 716.73 g/mol. Its IUPAC name is 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
• PubChem CID: 171091130
• Molecular Formula: C35H35F3N10O4
• Molecular Weight: 716.73 g/mol
• Exact Mass: 716.28
• IUPAC Name: 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
• SMILES: COc1ccc(NCc2ncnc3c2c(-c2ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c4nccn24)cn3C2CCNCC2)c(OC)c1
• InChI: InChI=1S/C35H35F3N10O4/c1-50-21-3-4-23(27(15-21)51-2)41-17-25-30-22(18-48(32(30)43-19-42-25)20-7-11-39-12-8-20)26-6-5-24(31-40-13-14-47(26)31)44-33(49)45-29-16-28(52-46-29)34(9-10-34)35(36,37)38/h3-6,13-16,18-20,39,41H,7-12,17H2,1-2H3,(H2,44,45,46,49)
• InChIKey: UBNYAELWDFSRGJ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 157.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The IUPAC name of 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (CID 171091130) is 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

What is the SMILES notation for 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The canonical SMILES for 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is COc1ccc(NCc2ncnc3c2c(-c2ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c4nccn24)cn3C2CCNCC2)c(OC)c1.

What is the InChIKey of 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The InChIKey is UBNYAELWDFSRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N10O4/c1-50-21-3-4-23(27(15-21)51-2)41-17-25-30-22(18-48(32(30)43-19-42-25)20-7-11-39-12-8-20)26-6-5-24(31-40-13-14-47(26)31)44-33(49)45-29-16-28(52-46-29)34(9-10-34)35(36,37)38/h3-6,13-16,18-20,39,41H,7-12,17H2,1-2H3,(H2,44,45,46,49).

What are the key properties of 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea has a molecular weight of 716.73 g/mol, XLogP of 6.53, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(2,4-dimethoxyanilino)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 171091130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).