1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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

C42H48F3N11O3 — CID 171091000

IUPAC1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C42H48F3N11O3/c1-52-14-11-30(12-15-52)56-25-32(37-38(48-26-49-40(37)56)47-23-27-6-8-31(58-3)22-36(27)59-4)35-10-9-34(39-46-13-16-55(35)39)51-41(57)50-29-7-5-28(33(21-29)42(43,44)45)24-54-19-17-53(2)18-20-54/h5-10,13,16,21-22,25-26,30H,11-12,14-15,17-20,23-24H2,1-4H3,(H,47,48,49)(H2,50,51,57)
InChIKeyQGIITBMARBRSNM-UHFFFAOYSA-N
MW811.91 g/mol
LogP7.05
Rot. Bonds11

About 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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-[(2,4-dimethoxyphenyl)methylamino]-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 171091000) has the molecular formula C42H48F3N11O3 and a molecular weight of 811.91 g/mol. Its IUPAC name is 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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-[(2,4-dimethoxyphenyl)methylamino]-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 CID171091000
Molecular FormulaC42H48F3N11O3
Molecular Weight811.91 g/mol
Exact Mass811.39
IUPAC Name1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CCN(C)CC2)c(OC)c1
InChIInChI=1S/C42H48F3N11O3/c1-52-14-11-30(12-15-52)56-25-32(37-38(48-26-49-40(37)56)47-23-27-6-8-31(58-3)22-36(27)59-4)35-10-9-34(39-46-13-16-55(35)39)51-41(57)50-29-7-5-28(33(21-29)42(43,44)45)24-54-19-17-53(2)18-20-54/h5-10,13,16,21-22,25-26,30H,11-12,14-15,17-20,23-24H2,1-4H3,(H,47,48,49)(H2,50,51,57)
InChIKeyQGIITBMARBRSNM-UHFFFAOYSA-N
XLogP7.05
TPSA129.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.91
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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-[(2,4-dimethoxyphenyl)methylamino]-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-[(2,4-dimethoxyphenyl)methylamino]-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 171091000) is 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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-[(2,4-dimethoxyphenyl)methylamino]-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-[(2,4-dimethoxyphenyl)methylamino]-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 COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C2CCN(C)CC2)c(OC)c1.
What is the InChIKey of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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 QGIITBMARBRSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F3N11O3/c1-52-14-11-30(12-15-52)56-25-32(37-38(48-26-49-40(37)56)47-23-27-6-8-31(58-3)22-36(27)59-4)35-10-9-34(39-46-13-16-55(35)39)51-41(57)50-29-7-5-28(33(21-29)42(43,44)45)24-54-19-17-53(2)18-20-54/h5-10,13,16,21-22,25-26,30H,11-12,14-15,17-20,23-24H2,1-4H3,(H,47,48,49)(H2,50,51,57).
What are the key properties of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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-[(2,4-dimethoxyphenyl)methylamino]-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 811.91 g/mol, XLogP of 7.05, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-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 171091000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).