2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide

C38H39F3N8OS — CID 130444019

IUPAC2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)C(N)c3ccccc3)(C1)C2
InChIInChI=1S/C38H39F3N8OS/c1-23-25(17-48-11-9-26(10-12-48)46-33-30-14-28(15-38(39,40)41)51-35(30)45-22-44-33)7-8-31-29(23)13-27(16-42)49(31)21-36-18-37(19-36,20-36)47-34(50)32(43)24-5-3-2-4-6-24/h2-8,13-14,22,26,32H,9-12,15,17-21,43H2,1H3,(H,47,50)(H,44,45,46)
InChIKeyWPBPMZCBWAFMBF-UHFFFAOYSA-N
MW712.85 g/mol
LogP6.75
Rot. Bonds10

About 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide

2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide (PubChem CID 130444019) has the molecular formula C38H39F3N8OS and a molecular weight of 712.85 g/mol. Its IUPAC name is 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide
PubChem CID130444019
Molecular FormulaC38H39F3N8OS
Molecular Weight712.85 g/mol
Exact Mass712.29
IUPAC Name2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)C(N)c3ccccc3)(C1)C2
InChIInChI=1S/C38H39F3N8OS/c1-23-25(17-48-11-9-26(10-12-48)46-33-30-14-28(15-38(39,40)41)51-35(30)45-22-44-33)7-8-31-29(23)13-27(16-42)49(31)21-36-18-37(19-36,20-36)47-34(50)32(43)24-5-3-2-4-6-24/h2-8,13-14,22,26,32H,9-12,15,17-21,43H2,1H3,(H,47,50)(H,44,45,46)
InChIKeyWPBPMZCBWAFMBF-UHFFFAOYSA-N
XLogP6.75
TPSA124.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?
The IUPAC name of 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide (CID 130444019) is 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide.
What is the SMILES notation for 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?
The canonical SMILES for 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)C(N)c3ccccc3)(C1)C2.
What is the InChIKey of 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?
The InChIKey is WPBPMZCBWAFMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N8OS/c1-23-25(17-48-11-9-26(10-12-48)46-33-30-14-28(15-38(39,40)41)51-35(30)45-22-44-33)7-8-31-29(23)13-27(16-42)49(31)21-36-18-37(19-36,20-36)47-34(50)32(43)24-5-3-2-4-6-24/h2-8,13-14,22,26,32H,9-12,15,17-21,43H2,1H3,(H,47,50)(H,44,45,46).
What are the key properties of 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?
2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide has a molecular weight of 712.85 g/mol, XLogP of 6.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide is sourced from PubChem (CID 130444019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).