1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C31H35F3N10O2 — CID 171091203

IUPAC1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(CC(C)(C)O)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H35F3N10O2/c1-30(2,46)17-43-16-21(25-26(35)37-18-38-28(25)43)24-7-6-23(27-36-8-9-44(24)27)40-29(45)39-20-5-4-19(22(14-20)31(32,33)34)15-42-12-10-41(3)11-13-42/h4-9,14,16,18,46H,10-13,15,17H2,1-3H3,(H2,35,37,38)(H2,39,40,45)
InChIKeyLFKGLFRMFUZAST-UHFFFAOYSA-N
MW636.68 g/mol
LogP4.51
Rot. Bonds7

About 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091203) has the molecular formula C31H35F3N10O2 and a molecular weight of 636.68 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID171091203
Molecular FormulaC31H35F3N10O2
Molecular Weight636.68 g/mol
Exact Mass636.29
IUPAC Name1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(CC(C)(C)O)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H35F3N10O2/c1-30(2,46)17-43-16-21(25-26(35)37-18-38-28(25)43)24-7-6-23(27-36-8-9-44(24)27)40-29(45)39-20-5-4-19(22(14-20)31(32,33)34)15-42-12-10-41(3)11-13-42/h4-9,14,16,18,46H,10-13,15,17H2,1-3H3,(H2,35,37,38)(H2,39,40,45)
InChIKeyLFKGLFRMFUZAST-UHFFFAOYSA-N
XLogP4.51
TPSA141.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171091203) is 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(CC(C)(C)O)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LFKGLFRMFUZAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N10O2/c1-30(2,46)17-43-16-21(25-26(35)37-18-38-28(25)43)24-7-6-23(27-36-8-9-44(24)27)40-29(45)39-20-5-4-19(22(14-20)31(32,33)34)15-42-12-10-41(3)11-13-42/h4-9,14,16,18,46H,10-13,15,17H2,1-3H3,(H2,35,37,38)(H2,39,40,45).
What are the key properties of 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 636.68 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-7-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).