1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea

C30H29ClN10O — CID 171091188

About 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea (PubChem CID 171091188) has the molecular formula C30H29ClN10O and a molecular weight of 581.08 g/mol. Its IUPAC name is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea
• PubChem CID: 171091188
• Molecular Formula: C30H29ClN10O
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.22
• IUPAC Name: 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)n3ccnc23)n(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C30H29ClN10O/c1-30(2,3)23-14-24(41(38-23)19-6-4-17(31)5-7-19)37-29(42)36-21-10-11-22(39-13-12-33-27(21)39)20-15-40(18-8-9-18)28-25(20)26(32)34-16-35-28/h4-7,10-16,18H,8-9H2,1-3H3,(H2,32,34,35)(H2,36,37,42)
• InChIKey: OBPZZSUDFZNNKT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 132.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea (CID 171091188) is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)n3ccnc23)n(-c2ccc(Cl)cc2)n1.

What is the InChIKey of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea?

The InChIKey is OBPZZSUDFZNNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN10O/c1-30(2,3)23-14-24(41(38-23)19-6-4-17(31)5-7-19)37-29(42)36-21-10-11-22(39-13-12-33-27(21)39)20-15-40(18-8-9-18)28-25(20)26(32)34-16-35-28/h4-7,10-16,18H,8-9H2,1-3H3,(H2,32,34,35)(H2,36,37,42).

What are the key properties of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea?

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea has a molecular weight of 581.08 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 171091188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).