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

C37H39F3N10O3 — CID 171090890

IUPAC1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C)c(OC)c1
InChIInChI=1S/C37H39F3N10O3/c1-47-13-15-49(16-14-47)20-24-5-7-25(17-28(24)37(38,39)40)45-36(51)46-29-9-10-30(50-12-11-41-34(29)50)27-21-48(2)35-32(27)33(43-22-44-35)42-19-23-6-8-26(52-3)18-31(23)53-4/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3,(H,42,43,44)(H2,45,46,51)
InChIKeyLANLHULYSJAIHZ-UHFFFAOYSA-N
MW728.78 g/mol
LogP6.32
Rot. Bonds10

About 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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 171090890) has the molecular formula C37H39F3N10O3 and a molecular weight of 728.78 g/mol. Its IUPAC name is 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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 CID171090890
Molecular FormulaC37H39F3N10O3
Molecular Weight728.78 g/mol
Exact Mass728.32
IUPAC Name1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C)c(OC)c1
InChIInChI=1S/C37H39F3N10O3/c1-47-13-15-49(16-14-47)20-24-5-7-25(17-28(24)37(38,39)40)45-36(51)46-29-9-10-30(50-12-11-41-34(29)50)27-21-48(2)35-32(27)33(43-22-44-35)42-19-23-6-8-26(52-3)18-31(23)53-4/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3,(H,42,43,44)(H2,45,46,51)
InChIKeyLANLHULYSJAIHZ-UHFFFAOYSA-N
XLogP6.32
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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 171090890) is 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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 COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C)c(OC)c1.
What is the InChIKey of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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 LANLHULYSJAIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N10O3/c1-47-13-15-49(16-14-47)20-24-5-7-25(17-28(24)37(38,39)40)45-36(51)46-29-9-10-30(50-12-11-41-34(29)50)27-21-48(2)35-32(27)33(43-22-44-35)42-19-23-6-8-26(52-3)18-31(23)53-4/h5-12,17-18,21-22H,13-16,19-20H2,1-4H3,(H,42,43,44)(H2,45,46,51).
What are the key properties of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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 728.78 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-methylpyrrolo[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 171090890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).