1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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

C33H38F3N11O — CID 171090907

IUPAC1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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
SMILESCN1CCC(n2cc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn34)c3c(N)ncnc32)CC1
InChIInChI=1S/C33H38F3N11O/c1-43-10-7-23(8-11-43)47-19-24(28-29(37)39-20-40-31(28)47)27-6-5-26(30-38-9-12-46(27)30)42-32(48)41-22-4-3-21(25(17-22)33(34,35)36)18-45-15-13-44(2)14-16-45/h3-6,9,12,17,19-20,23H,7-8,10-11,13-16,18H2,1-2H3,(H2,37,39,40)(H2,41,42,48)
InChIKeyPMSINFAMRDISND-UHFFFAOYSA-N
MW661.74 g/mol
LogP5.01
Rot. Bonds6

About 1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 171090907) has the molecular formula C33H38F3N11O and a molecular weight of 661.74 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 CID171090907
Molecular FormulaC33H38F3N11O
Molecular Weight661.74 g/mol
Exact Mass661.32
IUPAC Name1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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
SMILESCN1CCC(n2cc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn34)c3c(N)ncnc32)CC1
InChIInChI=1S/C33H38F3N11O/c1-43-10-7-23(8-11-43)47-19-24(28-29(37)39-20-40-31(28)47)27-6-5-26(30-38-9-12-46(27)30)42-32(48)41-22-4-3-21(25(17-22)33(34,35)36)18-45-15-13-44(2)14-16-45/h3-6,9,12,17,19-20,23H,7-8,10-11,13-16,18H2,1-2H3,(H2,37,39,40)(H2,41,42,48)
InChIKeyPMSINFAMRDISND-UHFFFAOYSA-N
XLogP5.01
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 171090907) is 1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 CN1CCC(n2cc(-c3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn34)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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 PMSINFAMRDISND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N11O/c1-43-10-7-23(8-11-43)47-19-24(28-29(37)39-20-40-31(28)47)27-6-5-26(30-38-9-12-46(27)30)42-32(48)41-22-4-3-21(25(17-22)33(34,35)36)18-45-15-13-44(2)14-16-45/h3-6,9,12,17,19-20,23H,7-8,10-11,13-16,18H2,1-2H3,(H2,37,39,40)(H2,41,42,48).
What are the key properties of 1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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 661.74 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-7-(1-methylpiperidin-4-yl)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 171090907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).