7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

C39H57ClF3N7O3Si — CID 123916238

IUPAC7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(CN(CCCCc1nc2cc(C(F)(F)F)c(Cl)cc2n1COCC[Si](C)(C)C)C(C)C)C1OC(C)(C)OC1n1ccc2c(NC3CC3)ncnc21
InChIInChI=1S/C39H57ClF3N7O3Si/c1-9-26(34-37(53-38(4,5)52-34)49-17-15-28-35(46-27-13-14-27)44-23-45-36(28)49)22-48(25(2)3)16-11-10-12-33-47-31-20-29(39(41,42)43)30(40)21-32(31)50(33)24-51-18-19-54(6,7)8/h15,17,20-21,23,25-27,34,37H,9-14,16,18-19,22,24H2,1-8H3,(H,44,45,46)
InChIKeyXTGDYZKLBWEOSP-UHFFFAOYSA-N
MW792.46 g/mol
LogP9.75
Rot. Bonds18

About 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine

7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123916238) has the molecular formula C39H57ClF3N7O3Si and a molecular weight of 792.46 g/mol. Its IUPAC name is 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID123916238
Molecular FormulaC39H57ClF3N7O3Si
Molecular Weight792.46 g/mol
Exact Mass791.39
IUPAC Name7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(CN(CCCCc1nc2cc(C(F)(F)F)c(Cl)cc2n1COCC[Si](C)(C)C)C(C)C)C1OC(C)(C)OC1n1ccc2c(NC3CC3)ncnc21
InChIInChI=1S/C39H57ClF3N7O3Si/c1-9-26(34-37(53-38(4,5)52-34)49-17-15-28-35(46-27-13-14-27)44-23-45-36(28)49)22-48(25(2)3)16-11-10-12-33-47-31-20-29(39(41,42)43)30(40)21-32(31)50(33)24-51-18-19-54(6,7)8/h15,17,20-21,23,25-27,34,37H,9-14,16,18-19,22,24H2,1-8H3,(H,44,45,46)
InChIKeyXTGDYZKLBWEOSP-UHFFFAOYSA-N
XLogP9.75
TPSA91.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.46
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 67774016
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-chloro-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol
CID 137529653
(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 57388457
(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 57388495
9-[(3aR,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67774700
9-[(3aS,4R,6R,6aR)-6-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67774702
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(({(3-{[5-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazol-2-yl]methyl}cyclobutyl)methyl]amino}methyl)-hexahydrocyclopenta[d][1,3]dioxol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67775672
7-[(3aS,4R,6R,6aR)-6-({[(3-{[6-chloro-5-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-1,3-benzodiazol-2-yl]methyl}cyclobutyl)methyl](propan-2-yl)amino]methyl)-2,2-dimethyl-hexahydrocyclopenta[d][1,3]dioxol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67776357
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxy)benzimidazol-2-yl]butylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 67814020
trans-(3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 67814322
(1R,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 67814327
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[1-[3-[[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]cyclobutyl]ethylamino]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 67814571

Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine (CID 123916238) is 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is CCC(CN(CCCCc1nc2cc(C(F)(F)F)c(Cl)cc2n1COCC[Si](C)(C)C)C(C)C)C1OC(C)(C)OC1n1ccc2c(NC3CC3)ncnc21.
What is the InChIKey of 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XTGDYZKLBWEOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57ClF3N7O3Si/c1-9-26(34-37(53-38(4,5)52-34)49-17-15-28-35(46-27-13-14-27)44-23-45-36(28)49)22-48(25(2)3)16-11-10-12-33-47-31-20-29(39(41,42)43)30(40)21-32(31)50(33)24-51-18-19-54(6,7)8/h15,17,20-21,23,25-27,34,37H,9-14,16,18-19,22,24H2,1-8H3,(H,44,45,46).
What are the key properties of 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 792.46 g/mol, XLogP of 9.75, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-[4-[6-chloro-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl-propan-2-ylamino]butan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123916238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).