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

C27H30N4O3S — CID 2796082

IUPAC1-(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)cc1
InChIInChI=1S/C27H30N4O3S/c1-33-22-7-9-23(10-8-22)34-16-21(32)15-28-20-11-13-31(14-12-20)26-25-24(19-5-3-2-4-6-19)17-35-27(25)30-18-29-26/h2-10,17-18,20-21,28,32H,11-16H2,1H3
InChIKeyOTPXFDNEIWKIRR-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.37
Rot. Bonds9

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

1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (PubChem CID 2796082) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
PubChem CID2796082
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name1-(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)cc1
InChIInChI=1S/C27H30N4O3S/c1-33-22-7-9-23(10-8-22)34-16-21(32)15-28-20-11-13-31(14-12-20)26-25-24(19-5-3-2-4-6-19)17-35-27(25)30-18-29-26/h2-10,17-18,20-21,28,32H,11-16H2,1H3
InChIKeyOTPXFDNEIWKIRR-UHFFFAOYSA-N
XLogP4.37
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (CID 2796082) is 1-(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-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-(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)cc1.
What is the InChIKey of 1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The InChIKey is OTPXFDNEIWKIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-33-22-7-9-23(10-8-22)34-16-21(32)15-28-20-11-13-31(14-12-20)26-25-24(19-5-3-2-4-6-19)17-35-27(25)30-18-29-26/h2-10,17-18,20-21,28,32H,11-16H2,1H3.
What are the key properties of 1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol has a molecular weight of 490.63 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 2796082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).