tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate

C36H43F3N10O4 — CID 171091134

IUPACtert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(CC(C)(C)O)c5ncnc(NC(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H43F3N10O4/c1-34(2,3)53-33(51)45-29-28-24(19-48(20-35(4,5)52)31(28)42-21-41-29)27-10-9-26(30-40-11-12-49(27)30)44-32(50)43-23-8-7-22(25(17-23)36(37,38)39)18-47-15-13-46(6)14-16-47/h7-12,17,19,21,52H,13-16,18,20H2,1-6H3,(H2,43,44,50)(H,41,42,45,51)
InChIKeyQJCWVKGZIYSOJP-UHFFFAOYSA-N
MW736.80 g/mol
LogP6.27
Rot. Bonds8

About tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate

tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate (PubChem CID 171091134) has the molecular formula C36H43F3N10O4 and a molecular weight of 736.80 g/mol. Its IUPAC name is tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate
PubChem CID171091134
Molecular FormulaC36H43F3N10O4
Molecular Weight736.80 g/mol
Exact Mass736.34
IUPAC Nametert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(CC(C)(C)O)c5ncnc(NC(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H43F3N10O4/c1-34(2,3)53-33(51)45-29-28-24(19-48(20-35(4,5)52)31(28)42-21-41-29)27-10-9-26(30-40-11-12-49(27)30)44-32(50)43-23-8-7-22(25(17-23)36(37,38)39)18-47-15-13-46(6)14-16-47/h7-12,17,19,21,52H,13-16,18,20H2,1-6H3,(H2,43,44,50)(H,41,42,45,51)
InChIKeyQJCWVKGZIYSOJP-UHFFFAOYSA-N
XLogP6.27
TPSA154.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate (CID 171091134) is tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(CC(C)(C)O)c5ncnc(NC(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate?
The InChIKey is QJCWVKGZIYSOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N10O4/c1-34(2,3)53-33(51)45-29-28-24(19-48(20-35(4,5)52)31(28)42-21-41-29)27-10-9-26(30-40-11-12-49(27)30)44-32(50)43-23-8-7-22(25(17-23)36(37,38)39)18-47-15-13-46(6)14-16-47/h7-12,17,19,21,52H,13-16,18,20H2,1-6H3,(H2,43,44,50)(H,41,42,45,51).
What are the key properties of tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate?
tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate has a molecular weight of 736.80 g/mol, XLogP of 6.27, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(2-hydroxy-2-methylpropyl)-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 171091134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).