1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol

C27H28F2N4O3S — CID 69045288

IUPAC1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
SMILESCOc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c(F)c1F
InChIInChI=1S/C27H28F2N4O3S/c1-35-21-7-8-22(25(29)24(21)28)36-14-19(34)13-30-18-9-11-33(12-10-18)26-23-20(17-5-3-2-4-6-17)15-37-27(23)32-16-31-26/h2-8,15-16,18-19,30,34H,9-14H2,1H3
InChIKeyAUBCKVHIMFRNBY-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.64
Rot. Bonds9

About 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol

1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (PubChem CID 69045288) has the molecular formula C27H28F2N4O3S and a molecular weight of 526.61 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
PubChem CID69045288
Molecular FormulaC27H28F2N4O3S
Molecular Weight526.61 g/mol
Exact Mass526.19
IUPAC Name1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
SMILESCOc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c(F)c1F
InChIInChI=1S/C27H28F2N4O3S/c1-35-21-7-8-22(25(29)24(21)28)36-14-19(34)13-30-18-9-11-33(12-10-18)26-23-20(17-5-3-2-4-6-17)15-37-27(23)32-16-31-26/h2-8,15-16,18-19,30,34H,9-14H2,1H3
InChIKeyAUBCKVHIMFRNBY-UHFFFAOYSA-N
XLogP4.64
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (CID 69045288) is 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is COc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The InChIKey is AUBCKVHIMFRNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3S/c1-35-21-7-8-22(25(29)24(21)28)36-14-19(34)13-30-18-9-11-33(12-10-18)26-23-20(17-5-3-2-4-6-17)15-37-27(23)32-16-31-26/h2-8,15-16,18-19,30,34H,9-14H2,1H3.
What are the key properties of 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol has a molecular weight of 526.61 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 69045288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).