tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C40H47F3N10O5 — CID 171091135

IUPACtert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H47F3N10O5/c1-38(2,3)57-36(55)53(37(56)58-39(4,5)6)34-31-27(22-52(26-10-11-26)33(31)45-23-46-34)30-13-12-29(32-44-14-15-51(30)32)48-35(54)47-25-9-8-24(28(20-25)40(41,42)43)21-50-18-16-49(7)17-19-50/h8-9,12-15,20,22-23,26H,10-11,16-19,21H2,1-7H3,(H2,47,48,54)
InChIKeyMTXGXAVULUCPOE-UHFFFAOYSA-N
MW804.87 g/mol
LogP8.17
Rot. Bonds7

About tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171091135) has the molecular formula C40H47F3N10O5 and a molecular weight of 804.87 g/mol. Its IUPAC name is tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171091135
Molecular FormulaC40H47F3N10O5
Molecular Weight804.87 g/mol
Exact Mass804.37
IUPAC Nametert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H47F3N10O5/c1-38(2,3)57-36(55)53(37(56)58-39(4,5)6)34-31-27(22-52(26-10-11-26)33(31)45-23-46-34)30-13-12-29(32-44-14-15-51(30)32)48-35(54)47-25-9-8-24(28(20-25)40(41,42)43)21-50-18-16-49(7)17-19-50/h8-9,12-15,20,22-23,26H,10-11,16-19,21H2,1-7H3,(H2,47,48,54)
InChIKeyMTXGXAVULUCPOE-UHFFFAOYSA-N
XLogP8.17
TPSA151.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.87
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171091135) is tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c45)n4ccnc34)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MTXGXAVULUCPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N10O5/c1-38(2,3)57-36(55)53(37(56)58-39(4,5)6)34-31-27(22-52(26-10-11-26)33(31)45-23-46-34)30-13-12-29(32-44-14-15-51(30)32)48-35(54)47-25-9-8-24(28(20-25)40(41,42)43)21-50-18-16-49(7)17-19-50/h8-9,12-15,20,22-23,26H,10-11,16-19,21H2,1-7H3,(H2,47,48,54).
What are the key properties of tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 804.87 g/mol, XLogP of 8.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-cyclopropyl-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171091135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).