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

C25H28FN7OS — CID 164709910

IUPAC2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]propan-2-ol
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)(C)O)c5s4)n3)nc2)CC1
InChIInChI=1S/C25H28FN7OS/c1-4-32-9-11-33(12-10-32)16-5-6-21(28-14-16)30-24-29-15-18(26)22(31-24)20-13-19-23(35-20)17(7-8-27-19)25(2,3)34/h5-8,13-15,34H,4,9-12H2,1-3H3,(H,28,29,30,31)
InChIKeyBDEBDRHFGKUMKB-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.40
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]propan-2-ol

2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]propan-2-ol (PubChem CID 164709910) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 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]propan-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]propan-2-ol
PubChem CID164709910
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]propan-2-ol
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)(C)O)c5s4)n3)nc2)CC1
InChIInChI=1S/C25H28FN7OS/c1-4-32-9-11-33(12-10-32)16-5-6-21(28-14-16)30-24-29-15-18(26)22(31-24)20-13-19-23(35-20)17(7-8-27-19)25(2,3)34/h5-8,13-15,34H,4,9-12H2,1-3H3,(H,28,29,30,31)
InChIKeyBDEBDRHFGKUMKB-UHFFFAOYSA-N
XLogP4.40
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.40
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]propan-2-ol with MolForge

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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
(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
2-[2-[(2E)-2-[[1-[(3-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
CID 70693307
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
US10172859, Example 245
CID 117696361
(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

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]propan-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]propan-2-ol (CID 164709910) is 2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]propan-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]propan-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]propan-2-ol is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C(C)(C)O)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]propan-2-ol?
The InChIKey is BDEBDRHFGKUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-4-32-9-11-33(12-10-32)16-5-6-21(28-14-16)30-24-29-15-18(26)22(31-24)20-13-19-23(35-20)17(7-8-27-19)25(2,3)34/h5-8,13-15,34H,4,9-12H2,1-3H3,(H,28,29,30,31).
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]propan-2-ol?
2-[2-[2-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]thieno[3,2-b]pyridin-7-yl]propan-2-ol has a molecular weight of 493.61 g/mol, XLogP of 4.40, 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]propan-2-ol is sourced from PubChem (CID 164709910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).