1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol

C33H41N5O3S — CID 52947487

IUPAC1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN(CCCN1CCOCC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C33H41N5O3S/c39-28(23-41-29-10-5-2-6-11-29)22-38(15-7-14-36-18-20-40-21-19-36)27-12-16-37(17-13-27)32-31-30(26-8-3-1-4-9-26)24-42-33(31)35-25-34-32/h1-6,8-11,24-25,27-28,39H,7,12-23H2
InChIKeyXDCMRWRTIJGYBH-UHFFFAOYSA-N
MW587.79 g/mol
LogP4.79
Rot. Bonds12

About 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol

1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol (PubChem CID 52947487) has the molecular formula C33H41N5O3S and a molecular weight of 587.79 g/mol. Its IUPAC name is 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol
PubChem CID52947487
Molecular FormulaC33H41N5O3S
Molecular Weight587.79 g/mol
Exact Mass587.29
IUPAC Name1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CN(CCCN1CCOCC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C33H41N5O3S/c39-28(23-41-29-10-5-2-6-11-29)22-38(15-7-14-36-18-20-40-21-19-36)27-12-16-37(17-13-27)32-31-30(26-8-3-1-4-9-26)24-42-33(31)35-25-34-32/h1-6,8-11,24-25,27-28,39H,7,12-23H2
InChIKeyXDCMRWRTIJGYBH-UHFFFAOYSA-N
XLogP4.79
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.79
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol (CID 52947487) is 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol is OC(COc1ccccc1)CN(CCCN1CCOCC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol?
The InChIKey is XDCMRWRTIJGYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3S/c39-28(23-41-29-10-5-2-6-11-29)22-38(15-7-14-36-18-20-40-21-19-36)27-12-16-37(17-13-27)32-31-30(26-8-3-1-4-9-26)24-42-33(31)35-25-34-32/h1-6,8-11,24-25,27-28,39H,7,12-23H2.
What are the key properties of 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol?
1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol has a molecular weight of 587.79 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-morpholin-4-ylpropyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 52947487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).