1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

C25H25N5O2S — CID 47069030

IUPAC1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCc1sc2nc(-c3ccccn3)nc(NCC(=O)N3CCC(O)CC3)c2c1-c1ccccc1
InChIInChI=1S/C25H25N5O2S/c1-16-21(17-7-3-2-4-8-17)22-24(27-15-20(32)30-13-10-18(31)11-14-30)28-23(29-25(22)33-16)19-9-5-6-12-26-19/h2-9,12,18,31H,10-11,13-15H2,1H3,(H,27,28,29)
InChIKeyIRLBDVPEVRBIFB-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.12
Rot. Bonds5

About 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone

1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (PubChem CID 47069030) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
PubChem CID47069030
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
SMILESCc1sc2nc(-c3ccccn3)nc(NCC(=O)N3CCC(O)CC3)c2c1-c1ccccc1
InChIInChI=1S/C25H25N5O2S/c1-16-21(17-7-3-2-4-8-17)22-24(27-15-20(32)30-13-10-18(31)11-14-30)28-23(29-25(22)33-16)19-9-5-6-12-26-19/h2-9,12,18,31H,10-11,13-15H2,1H3,(H,27,28,29)
InChIKeyIRLBDVPEVRBIFB-UHFFFAOYSA-N
XLogP4.12
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone (CID 47069030) is 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is Cc1sc2nc(-c3ccccn3)nc(NCC(=O)N3CCC(O)CC3)c2c1-c1ccccc1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
The InChIKey is IRLBDVPEVRBIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16-21(17-7-3-2-4-8-17)22-24(27-15-20(32)30-13-10-18(31)11-14-30)28-23(29-25(22)33-16)19-9-5-6-12-26-19/h2-9,12,18,31H,10-11,13-15H2,1H3,(H,27,28,29).
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone?
1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone has a molecular weight of 459.58 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-2-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone is sourced from PubChem (CID 47069030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).