2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol

C25H28F4N8OS — CID 164709858

IUPAC2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C(C)(O)C(F)(F)F)n(C)nc5c4C)n3)nc2)CC1
InChIInChI=1S/C25H28F4N8OS/c1-5-36-8-10-37(11-9-36)15-6-7-17(30-12-15)32-23-31-13-16(26)19(33-23)20-14(2)18-21(39-20)22(35(4)34-18)24(3,38)25(27,28)29/h6-7,12-13,38H,5,8-11H2,1-4H3,(H,30,31,32,33)
InChIKeyFOIGYRMMFOZZKA-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.59
Rot. Bonds6

About 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol

2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 164709858) has the molecular formula C25H28F4N8OS and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID164709858
Molecular FormulaC25H28F4N8OS
Molecular Weight564.61 g/mol
Exact Mass564.20
IUPAC Name2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C(C)(O)C(F)(F)F)n(C)nc5c4C)n3)nc2)CC1
InChIInChI=1S/C25H28F4N8OS/c1-5-36-8-10-37(11-9-36)15-6-7-17(30-12-15)32-23-31-13-16(26)19(33-23)20-14(2)18-21(39-20)22(35(4)34-18)24(3,38)25(27,28)29/h6-7,12-13,38H,5,8-11H2,1-4H3,(H,30,31,32,33)
InChIKeyFOIGYRMMFOZZKA-UHFFFAOYSA-N
XLogP4.59
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032923
(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
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032922
US11685744, Example 25
CID 164709769
US11685744, Example 29
CID 164709783
US11685744, Example 105
CID 164709785
US11685744, Example 27
CID 164709832
US11685744, Example 18
CID 164709892
US11685744, Example 17
CID 164709910
US11685744, Example 104
CID 164709940
US11685744, Example 106
CID 164709723

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol (CID 164709858) is 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc5c(C(C)(O)C(F)(F)F)n(C)nc5c4C)n3)nc2)CC1.
What is the InChIKey of 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is FOIGYRMMFOZZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N8OS/c1-5-36-8-10-37(11-9-36)15-6-7-17(30-12-15)32-23-31-13-16(26)19(33-23)20-14(2)18-21(39-20)22(35(4)34-18)24(3,38)25(27,28)29/h6-7,12-13,38H,5,8-11H2,1-4H3,(H,30,31,32,33).
What are the key properties of 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol?
2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 564.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-2,6-dimethylthieno[3,2-c]pyrazol-3-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 164709858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).