1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

C39H42F3N9O4 — CID 171091021

IUPAC1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C(C)C)c(OC)c1
InChIInChI=1S/C39H42F3N9O4/c1-23(2)51-21-28(34-35(45-22-46-37(34)51)44-20-24-6-8-27(53-4)19-33(24)54-5)31-10-9-30(36-43-14-17-50(31)36)48-38(52)47-25-7-11-32(29(18-25)39(40,41)42)55-26-12-15-49(3)16-13-26/h6-11,14,17-19,21-23,26H,12-13,15-16,20H2,1-5H3,(H,44,45,46)(H2,47,48,52)
InChIKeyUWSGRFPIVMXTDC-UHFFFAOYSA-N
MW757.82 g/mol
LogP8.09
Rot. Bonds11

About 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091021) has the molecular formula C39H42F3N9O4 and a molecular weight of 757.82 g/mol. Its IUPAC name is 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
PubChem CID171091021
Molecular FormulaC39H42F3N9O4
Molecular Weight757.82 g/mol
Exact Mass757.33
IUPAC Name1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C(C)C)c(OC)c1
InChIInChI=1S/C39H42F3N9O4/c1-23(2)51-21-28(34-35(45-22-46-37(34)51)44-20-24-6-8-27(53-4)19-33(24)54-5)31-10-9-30(36-43-14-17-50(31)36)48-38(52)47-25-7-11-32(29(18-25)39(40,41)42)55-26-12-15-49(3)16-13-26/h6-11,14,17-19,21-23,26H,12-13,15-16,20H2,1-5H3,(H,44,45,46)(H2,47,48,52)
InChIKeyUWSGRFPIVMXTDC-UHFFFAOYSA-N
XLogP8.09
TPSA132.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.82
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-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-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 171091021) is 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is COc1ccc(CNc2ncnc3c2c(-c2ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)c(C(F)(F)F)c4)c4nccn24)cn3C(C)C)c(OC)c1.
What is the InChIKey of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is UWSGRFPIVMXTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N9O4/c1-23(2)51-21-28(34-35(45-22-46-37(34)51)44-20-24-6-8-27(53-4)19-33(24)54-5)31-10-9-30(36-43-14-17-50(31)36)48-38(52)47-25-7-11-32(29(18-25)39(40,41)42)55-26-12-15-49(3)16-13-26/h6-11,14,17-19,21-23,26H,12-13,15-16,20H2,1-5H3,(H,44,45,46)(H2,47,48,52).
What are the key properties of 1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
1-[5-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 757.82 g/mol, XLogP of 8.09, 11 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-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).