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

C25H25F4N7OS — CID 164709783

IUPAC2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)(O)C(F)(F)F)c5s4)n3)nc2)CC1
InChIInChI=1S/C25H25F4N7OS/c1-3-35-8-10-36(11-9-35)15-4-5-20(31-13-15)33-23-32-14-17(26)21(34-23)19-12-18-22(38-19)16(6-7-30-18)24(2,37)25(27,28)29/h4-7,12-14,37H,3,8-11H2,1-2H3,(H,31,32,33,34)
InChIKeyRHBZRDIDATYJNN-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.94
Rot. Bonds6

About 2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-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)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 164709783) has the molecular formula C25H25F4N7OS and a molecular weight of 547.58 g/mol. Its IUPAC name is 2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-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)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID164709783
Molecular FormulaC25H25F4N7OS
Molecular Weight547.58 g/mol
Exact Mass547.18
IUPAC Name2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)(O)C(F)(F)F)c5s4)n3)nc2)CC1
InChIInChI=1S/C25H25F4N7OS/c1-3-35-8-10-36(11-9-35)15-4-5-20(31-13-15)33-23-32-14-17(26)21(34-23)19-12-18-22(38-19)16(6-7-30-18)24(2,37)25(27,28)29/h4-7,12-14,37H,3,8-11H2,1-2H3,(H,31,32,33,34)
InChIKeyRHBZRDIDATYJNN-UHFFFAOYSA-N
XLogP4.94
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-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
4-(5-Methylpyridin-2-yl)-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol
CID 72841751
[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
US11685744, Example 39
CID 164709756
US11685744, Example 122
CID 164709760

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-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)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol (CID 164709783) is 2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-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)-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)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol is CCN1CCN(c2ccc(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)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RHBZRDIDATYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7OS/c1-3-35-8-10-36(11-9-35)15-4-5-20(31-13-15)33-23-32-14-17(26)21(34-23)19-12-18-22(38-19)16(6-7-30-18)24(2,37)25(27,28)29/h4-7,12-14,37H,3,8-11H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-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)-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 547.58 g/mol, XLogP of 4.94, 6 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)-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 164709783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).