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

C32H36F3N11O — CID 171090761

IUPAC1-[5-(4-amino-7-piperidin-4-ylpyrrolo[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(C5CCNCC5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H36F3N11O/c1-43-12-14-44(15-13-43)17-20-2-3-21(16-24(20)32(33,34)35)41-31(47)42-25-4-5-26(45-11-10-38-29(25)45)23-18-46(22-6-8-37-9-7-22)30-27(23)28(36)39-19-40-30/h2-5,10-11,16,18-19,22,37H,6-9,12-15,17H2,1H3,(H2,36,39,40)(H2,41,42,47)
InChIKeyHRJQQAILMKESKU-UHFFFAOYSA-N
MW647.71 g/mol
LogP4.66
Rot. Bonds6

About 1-[5-(4-amino-7-piperidin-4-ylpyrrolo[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-piperidin-4-ylpyrrolo[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 171090761) has the molecular formula C32H36F3N11O and a molecular weight of 647.71 g/mol. Its IUPAC name is 1-[5-(4-amino-7-piperidin-4-ylpyrrolo[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-piperidin-4-ylpyrrolo[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 CID171090761
Molecular FormulaC32H36F3N11O
Molecular Weight647.71 g/mol
Exact Mass647.31
IUPAC Name1-[5-(4-amino-7-piperidin-4-ylpyrrolo[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(C5CCNCC5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H36F3N11O/c1-43-12-14-44(15-13-43)17-20-2-3-21(16-24(20)32(33,34)35)41-31(47)42-25-4-5-26(45-11-10-38-29(25)45)23-18-46(22-6-8-37-9-7-22)30-27(23)28(36)39-19-40-30/h2-5,10-11,16,18-19,22,37H,6-9,12-15,17H2,1H3,(H2,36,39,40)(H2,41,42,47)
InChIKeyHRJQQAILMKESKU-UHFFFAOYSA-N
XLogP4.66
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.71
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[5-(4-amino-7-piperidin-4-ylpyrrolo[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-piperidin-4-ylpyrrolo[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-piperidin-4-ylpyrrolo[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 171090761) is 1-[5-(4-amino-7-piperidin-4-ylpyrrolo[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-piperidin-4-ylpyrrolo[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-piperidin-4-ylpyrrolo[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(C5CCNCC5)c5ncnc(N)c45)n4ccnc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-(4-amino-7-piperidin-4-ylpyrrolo[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 HRJQQAILMKESKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N11O/c1-43-12-14-44(15-13-43)17-20-2-3-21(16-24(20)32(33,34)35)41-31(47)42-25-4-5-26(45-11-10-38-29(25)45)23-18-46(22-6-8-37-9-7-22)30-27(23)28(36)39-19-40-30/h2-5,10-11,16,18-19,22,37H,6-9,12-15,17H2,1H3,(H2,36,39,40)(H2,41,42,47).
What are the key properties of 1-[5-(4-amino-7-piperidin-4-ylpyrrolo[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-piperidin-4-ylpyrrolo[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 647.71 g/mol, XLogP of 4.66, 6 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-piperidin-4-ylpyrrolo[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 171090761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).