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

C27H30N4O3S — CID 24937269

IUPAC1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
SMILESOCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIInChI=1S/C27H30N4O3S/c32-15-19-5-4-8-23(13-19)34-16-22(33)14-28-21-9-11-31(12-10-21)26-25-24(20-6-2-1-3-7-20)17-35-27(25)30-18-29-26/h1-8,13,17-18,21-22,28,32-33H,9-12,14-16H2
InChIKeyDTOCXHSGGVEJTC-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.85
Rot. Bonds9

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

1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (PubChem CID 24937269) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
PubChem CID24937269
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
SMILESOCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIInChI=1S/C27H30N4O3S/c32-15-19-5-4-8-23(13-19)34-16-22(33)14-28-21-9-11-31(12-10-21)26-25-24(20-6-2-1-3-7-20)17-35-27(25)30-18-29-26/h1-8,13,17-18,21-22,28,32-33H,9-12,14-16H2
InChIKeyDTOCXHSGGVEJTC-UHFFFAOYSA-N
XLogP3.85
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol (CID 24937269) is 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is OCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
The InChIKey is DTOCXHSGGVEJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c32-15-19-5-4-8-23(13-19)34-16-22(33)14-28-21-9-11-31(12-10-21)26-25-24(20-6-2-1-3-7-20)17-35-27(25)30-18-29-26/h1-8,13,17-18,21-22,28,32-33H,9-12,14-16H2.
What are the key properties of 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol?
1-[3-(hydroxymethyl)phenoxy]-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 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)phenoxy]-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 24937269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).