1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

C31H34F3N9O2 — CID 171090988

About 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090988) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 171090988
• Molecular Formula: C31H34F3N9O2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.28
• IUPAC Name: 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
• SMILES: CCN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4cn(C(C)C)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H34F3N9O2/c1-4-41-12-9-20(10-13-41)45-25-8-5-19(15-22(25)31(32,33)34)39-30(44)40-23-6-7-24(42-14-11-36-28(23)42)21-16-43(18(2)3)29-26(21)27(35)37-17-38-29/h5-8,11,14-18,20H,4,9-10,12-13H2,1-3H3,(H2,35,37,38)(H2,39,40,44)
• InChIKey: LFOLJZYSMULOBC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 127.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 171090988) is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is CCN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4cn(C(C)C)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

The InChIKey is LFOLJZYSMULOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c1-4-41-12-9-20(10-13-41)45-25-8-5-19(15-22(25)31(32,33)34)39-30(44)40-23-6-7-24(42-14-11-36-28(23)42)21-16-43(18(2)3)29-26(21)27(35)37-17-38-29/h5-8,11,14-18,20H,4,9-10,12-13H2,1-3H3,(H2,35,37,38)(H2,39,40,44).

What are the key properties of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?

1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 621.67 g/mol, XLogP of 6.43, 7 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-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).