2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide

C40H44F3N9OS — CID 130444022

About 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide

2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide (PubChem CID 130444022) has the molecular formula C40H44F3N9OS and a molecular weight of 755.91 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide.

Molecular Properties

• Compound Name: 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide
• PubChem CID: 130444022
• Molecular Formula: C40H44F3N9OS
• Molecular Weight: 755.91 g/mol
• Exact Mass: 755.33
• IUPAC Name: 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide
• SMILES: CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)Cc6ccccc6N)(C4)[C@H]5C)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C40H44F3N9OS/c1-23-26(19-51-12-10-27(11-13-51)47-35-31-16-29(17-40(41,42)43)54-36(31)49-37(46-3)48-35)8-9-33-30(23)15-28(18-44)52(33)22-38-20-39(21-38,24(38)2)50-34(53)14-25-6-4-5-7-32(25)45/h4-9,15-16,24,27H,10-14,17,19-22,45H2,1-3H3,(H,50,53)(H2,46,47,48,49)/t24-,38?,39?/m0/s1
• InChIKey: KWHVXMRTHLATQM-AJRQCBRWSA-N
• XLogP: 7.16
• TPSA: 136.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.91
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide?

The IUPAC name of 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide (CID 130444022) is 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide.

What is the SMILES notation for 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide?

The canonical SMILES for 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)Cc6ccccc6N)(C4)[C@H]5C)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide?

The InChIKey is KWHVXMRTHLATQM-AJRQCBRWSA-N. The full InChI is InChI=1S/C40H44F3N9OS/c1-23-26(19-51-12-10-27(11-13-51)47-35-31-16-29(17-40(41,42)43)54-36(31)49-37(46-3)48-35)8-9-33-30(23)15-28(18-44)52(33)22-38-20-39(21-38,24(38)2)50-34(53)14-25-6-4-5-7-32(25)45/h4-9,15-16,24,27H,10-14,17,19-22,45H2,1-3H3,(H,50,53)(H2,46,47,48,49)/t24-,38?,39?/m0/s1.

What are the key properties of 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide?

2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide has a molecular weight of 755.91 g/mol, XLogP of 7.16, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminophenyl)-N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-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]acetamide is sourced from PubChem (CID 130444022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).