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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

C40H44F3N9O4 — CID 171090928

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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4cn(C(C)C)c5ncnc(NCc6ccc(OC)cc6OC)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H44F3N9O4/c1-6-50-16-13-27(14-17-50)56-33-12-8-26(19-30(33)40(41,42)43)48-39(53)49-31-10-11-32(51-18-15-44-37(31)51)29-22-52(24(2)3)38-35(29)36(46-23-47-38)45-21-25-7-9-28(54-4)20-34(25)55-5/h7-12,15,18-20,22-24,27H,6,13-14,16-17,21H2,1-5H3,(H,45,46,47)(H2,48,49,53)
InChIKeyNULKADVLVZINBL-UHFFFAOYSA-N
MW771.85 g/mol
LogP8.48
Rot. Bonds12

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-ethylpiperidin-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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090928) has the molecular formula C40H44F3N9O4 and a molecular weight of 771.85 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-ethylpiperidin-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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
PubChem CID171090928
Molecular FormulaC40H44F3N9O4
Molecular Weight771.85 g/mol
Exact Mass771.35
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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCCN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4cn(C(C)C)c5ncnc(NCc6ccc(OC)cc6OC)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H44F3N9O4/c1-6-50-16-13-27(14-17-50)56-33-12-8-26(19-30(33)40(41,42)43)48-39(53)49-31-10-11-32(51-18-15-44-37(31)51)29-22-52(24(2)3)38-35(29)36(46-23-47-38)45-21-25-7-9-28(54-4)20-34(25)55-5/h7-12,15,18-20,22-24,27H,6,13-14,16-17,21H2,1-5H3,(H,45,46,47)(H2,48,49,53)
InChIKeyNULKADVLVZINBL-UHFFFAOYSA-N
XLogP8.48
TPSA132.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.85
LogP ≤ 58.48
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-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 171090928) 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-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is CCN1CCC(Oc2ccc(NC(=O)Nc3ccc(-c4cn(C(C)C)c5ncnc(NCc6ccc(OC)cc6OC)c45)n4ccnc34)cc2C(F)(F)F)CC1.
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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NULKADVLVZINBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N9O4/c1-6-50-16-13-27(14-17-50)56-33-12-8-26(19-30(33)40(41,42)43)48-39(53)49-31-10-11-32(51-18-15-44-37(31)51)29-22-52(24(2)3)38-35(29)36(46-23-47-38)45-21-25-7-9-28(54-4)20-34(25)55-5/h7-12,15,18-20,22-24,27H,6,13-14,16-17,21H2,1-5H3,(H,45,46,47)(H2,48,49,53).
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-ethylpiperidin-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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 771.85 g/mol, XLogP of 8.48, 12 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-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).