tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

C32H35F3N6O5 — CID 76614139

IUPACtert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Nc2ncnc3ccn(CCNC(=O)C4CC(O)CN4C(=O)OC(C)(C)C)c23)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H35F3N6O5/c1-19-14-21(8-9-26(19)45-23-7-5-6-20(15-23)32(33,34)35)39-28-27-24(37-18-38-28)10-12-40(27)13-11-36-29(43)25-16-22(42)17-41(25)30(44)46-31(2,3)4/h5-10,12,14-15,18,22,25,42H,11,13,16-17H2,1-4H3,(H,36,43)(H,37,38,39)
InChIKeyDDNNYWMSIYHTPJ-UHFFFAOYSA-N
MW640.66 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 76614139) has the molecular formula C32H35F3N6O5 and a molecular weight of 640.66 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID76614139
Molecular FormulaC32H35F3N6O5
Molecular Weight640.66 g/mol
Exact Mass640.26
IUPAC Nametert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(Nc2ncnc3ccn(CCNC(=O)C4CC(O)CN4C(=O)OC(C)(C)C)c23)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H35F3N6O5/c1-19-14-21(8-9-26(19)45-23-7-5-6-20(15-23)32(33,34)35)39-28-27-24(37-18-38-28)10-12-40(27)13-11-36-29(43)25-16-22(42)17-41(25)30(44)46-31(2,3)4/h5-10,12,14-15,18,22,25,42H,11,13,16-17H2,1-4H3,(H,36,43)(H,37,38,39)
InChIKeyDDNNYWMSIYHTPJ-UHFFFAOYSA-N
XLogP5.78
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10407431, Example 15
CID 118484045
1-[4-(6-Aminopurin-9-yl)phenyl]-3-[4-pyrrolidin-3-yloxy-3-(trifluoromethyl)phenyl]urea
CID 11951533
5-[6-[(1,3-dihydroxypropan-2-ylamino)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 46224287
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 57568536
3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(trifluoromethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide
CID 57597258
3-hydroxy-3-methyl-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]butanamide
CID 57597278
2-[2-[4-[3-Methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 57597304
(2S,4R)-4-hydroxy-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide
CID 57597305
2-[2-[4-[3-(Hydroxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 57597309
tert-Butyl (2S,4R)-4-hydroxy-2-[({2-[4-({3-methyl-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}amino)carbonyl]pyrrolidine-1-carboxylate
CID 57597329
N-{2-(hydroxymethyl)-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-N'-[3-(trifluoromethyl)phenyl]urea
CID 57707687
2-[5-[3-[[5-Fluoro-2-(4-fluorophenyl)pyrimidin-4-yl]amino]propoxy]indol-1-yl]propanoic acid
CID 57845460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 76614139) is tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cc(Nc2ncnc3ccn(CCNC(=O)C4CC(O)CN4C(=O)OC(C)(C)C)c23)ccc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DDNNYWMSIYHTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O5/c1-19-14-21(8-9-26(19)45-23-7-5-6-20(15-23)32(33,34)35)39-28-27-24(37-18-38-28)10-12-40(27)13-11-36-29(43)25-16-22(42)17-41(25)30(44)46-31(2,3)4/h5-10,12,14-15,18,22,25,42H,11,13,16-17H2,1-4H3,(H,36,43)(H,37,38,39).
What are the key properties of tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 640.66 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76614139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).