2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol

C26H27F4N7OS — CID 164709769

IUPAC2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)(O)C(F)(F)F)c5s4)n3)nc2)CC1
InChIInChI=1S/C26H27F4N7OS/c1-3-36-8-10-37(11-9-36)15-16-4-5-21(32-13-16)34-24-33-14-18(27)22(35-24)20-12-19-23(39-20)17(6-7-31-19)25(2,38)26(28,29)30/h4-7,12-14,38H,3,8-11,15H2,1-2H3,(H,32,33,34,35)
InChIKeyFZQHLLKLRWMDOB-UHFFFAOYSA-N
MW561.61 g/mol
LogP4.94
Rot. Bonds7

About 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol

2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 164709769) has the molecular formula C26H27F4N7OS and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID164709769
Molecular FormulaC26H27F4N7OS
Molecular Weight561.61 g/mol
Exact Mass561.19
IUPAC Name2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)(O)C(F)(F)F)c5s4)n3)nc2)CC1
InChIInChI=1S/C26H27F4N7OS/c1-3-36-8-10-37(11-9-36)15-16-4-5-21(32-13-16)34-24-33-14-18(27)22(35-24)20-12-19-23(39-20)17(6-7-31-19)25(2,38)26(28,29)30/h4-7,12-14,38H,3,8-11,15H2,1-2H3,(H,32,33,34,35)
InChIKeyFZQHLLKLRWMDOB-UHFFFAOYSA-N
XLogP4.94
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gne-493
CID 25242324
2-(2-(2-Amino-4-methylpyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)propan-2-ol
CID 46180666
2-[4-[[(11,13-Dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CID 132254576
4-(5-Methylpyridin-2-yl)-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol
CID 72841751
(1R)-1-phenyl-2-[[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]ethanol
CID 89596372
[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol
CID 89596645
[4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol
CID 89596657
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032915
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032919
US11685744, Example 33
CID 164709716
US11685744, Example 36
CID 164709739
US11685744, Example 40
CID 164709749

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol (CID 164709769) is 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)(O)C(F)(F)F)c5s4)n3)nc2)CC1.
What is the InChIKey of 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is FZQHLLKLRWMDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7OS/c1-3-36-8-10-37(11-9-36)15-16-4-5-21(32-13-16)34-24-33-14-18(27)22(35-24)20-12-19-23(39-20)17(6-7-31-19)25(2,38)26(28,29)30/h4-7,12-14,38H,3,8-11,15H2,1-2H3,(H,32,33,34,35).
What are the key properties of 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol?
2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 561.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 164709769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).