2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide

C39H41F3N8OS — CID 155069693

IUPAC2-amino-N-[(2S)-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]-2-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)[C@H]2C
InChIInChI=1S/C39H41F3N8OS/c1-23-26(18-49-12-10-27(11-13-49)47-34-31-15-29(16-39(40,41)42)52-36(31)46-22-45-34)8-9-32-30(23)14-28(17-43)50(32)21-37-19-38(20-37,24(37)2)48-35(51)33(44)25-6-4-3-5-7-25/h3-9,14-15,22,24,27,33H,10-13,16,18-21,44H2,1-2H3,(H,48,51)(H,45,46,47)/t24-,33?,37?,38?/m0/s1
InChIKeyVQIUZKPTPAJOSS-FDQAWSIASA-N
MW726.87 g/mol
LogP6.99
Rot. Bonds10

About 2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide

2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide (PubChem CID 155069693) has the molecular formula C39H41F3N8OS and a molecular weight of 726.87 g/mol. Its IUPAC name is 2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide
PubChem CID155069693
Molecular FormulaC39H41F3N8OS
Molecular Weight726.87 g/mol
Exact Mass726.31
IUPAC Name2-amino-N-[(2S)-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]-2-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)[C@H]2C
InChIInChI=1S/C39H41F3N8OS/c1-23-26(18-49-12-10-27(11-13-49)47-34-31-15-29(16-39(40,41)42)52-36(31)46-22-45-34)8-9-32-30(23)14-28(17-43)50(32)21-37-19-38(20-37,24(37)2)48-35(51)33(44)25-6-4-3-5-7-25/h3-9,14-15,22,24,27,33H,10-13,16,18-21,44H2,1-2H3,(H,48,51)(H,45,46,47)/t24-,33?,37?,38?/m0/s1
InChIKeyVQIUZKPTPAJOSS-FDQAWSIASA-N
XLogP6.99
TPSA124.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[(2S)-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]-2-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-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?
The IUPAC name of 2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide (CID 155069693) is 2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide.
What is the SMILES notation for 2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?
The canonical SMILES for 2-amino-N-[(2S)-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]-2-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)[C@H]2C.
What is the InChIKey of 2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?
The InChIKey is VQIUZKPTPAJOSS-FDQAWSIASA-N. The full InChI is InChI=1S/C39H41F3N8OS/c1-23-26(18-49-12-10-27(11-13-49)47-34-31-15-29(16-39(40,41)42)52-36(31)46-22-45-34)8-9-32-30(23)14-28(17-43)50(32)21-37-19-38(20-37,24(37)2)48-35(51)33(44)25-6-4-3-5-7-25/h3-9,14-15,22,24,27,33H,10-13,16,18-21,44H2,1-2H3,(H,48,51)(H,45,46,47)/t24-,33?,37?,38?/m0/s1.
What are the key properties of 2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide?
2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide has a molecular weight of 726.87 g/mol, XLogP of 6.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-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]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2-phenylacetamide is sourced from PubChem (CID 155069693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).