tert-butyl N-[7-(2-hydroxyethyl)-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

C34H39F3N10O4 — CID 171091009

IUPACtert-butyl N-[7-(2-hydroxyethyl)-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(CCO)c5ncnc(NC(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H39F3N10O4/c1-33(2,3)51-32(50)43-28-27-23(19-46(15-16-48)30(27)40-20-39-28)26-8-7-25(29-38-9-10-47(26)29)42-31(49)41-22-6-5-21(24(17-22)34(35,36)37)18-45-13-11-44(4)12-14-45/h5-10,17,19-20,48H,11-16,18H2,1-4H3,(H2,41,42,49)(H,39,40,43,50)
InChIKeyBKLQFLJHSDDWEX-UHFFFAOYSA-N
MW708.75 g/mol
LogP5.50
Rot. Bonds8

About tert-butyl N-[7-(2-hydroxyethyl)-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-hydroxyethyl)-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 171091009) has the molecular formula C34H39F3N10O4 and a molecular weight of 708.75 g/mol. Its IUPAC name is tert-butyl N-[7-(2-hydroxyethyl)-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-hydroxyethyl)-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 CID171091009
Molecular FormulaC34H39F3N10O4
Molecular Weight708.75 g/mol
Exact Mass708.31
IUPAC Nametert-butyl N-[7-(2-hydroxyethyl)-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(CCO)c5ncnc(NC(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H39F3N10O4/c1-33(2,3)51-32(50)43-28-27-23(19-46(15-16-48)30(27)40-20-39-28)26-8-7-25(29-38-9-10-47(26)29)42-31(49)41-22-6-5-21(24(17-22)34(35,36)37)18-45-13-11-44(4)12-14-45/h5-10,17,19-20,48H,11-16,18H2,1-4H3,(H2,41,42,49)(H,39,40,43,50)
InChIKeyBKLQFLJHSDDWEX-UHFFFAOYSA-N
XLogP5.50
TPSA154.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[7-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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 171091009) is tert-butyl N-[7-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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(CCO)c5ncnc(NC(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[7-(2-hydroxyethyl)-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 BKLQFLJHSDDWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N10O4/c1-33(2,3)51-32(50)43-28-27-23(19-46(15-16-48)30(27)40-20-39-28)26-8-7-25(29-38-9-10-47(26)29)42-31(49)41-22-6-5-21(24(17-22)34(35,36)37)18-45-13-11-44(4)12-14-45/h5-10,17,19-20,48H,11-16,18H2,1-4H3,(H2,41,42,49)(H,39,40,43,50).
What are the key properties of tert-butyl N-[7-(2-hydroxyethyl)-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-hydroxyethyl)-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 708.75 g/mol, XLogP of 5.50, 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-hydroxyethyl)-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 171091009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).