1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C24H26FN5O2S — CID 75270956

IUPAC1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1
InChIInChI=1S/C24H26FN5O2S/c25-19-6-2-1-5-17(19)18-14-33-21-20(18)28-24(29-23(21)32)30-10-7-16(8-11-30)22(31)27-13-15-4-3-9-26-12-15/h1-6,9,12,14,16,20-21,24,28H,7-8,10-11,13H2,(H,27,31)(H,29,32)
InChIKeyALHXAMDJCXJQGH-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.08
Rot. Bonds5

About 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 75270956) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID75270956
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1
InChIInChI=1S/C24H26FN5O2S/c25-19-6-2-1-5-17(19)18-14-33-21-20(18)28-24(29-23(21)32)30-10-7-16(8-11-30)22(31)27-13-15-4-3-9-26-12-15/h1-6,9,12,14,16,20-21,24,28H,7-8,10-11,13H2,(H,27,31)(H,29,32)
InChIKeyALHXAMDJCXJQGH-UHFFFAOYSA-N
XLogP2.08
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 75270956) is 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is O=C(NCc1cccnc1)C1CCN(C2NC(=O)C3SC=C(c4ccccc4F)C3N2)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is ALHXAMDJCXJQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c25-19-6-2-1-5-17(19)18-14-33-21-20(18)28-24(29-23(21)32)30-10-7-16(8-11-30)22(31)27-13-15-4-3-9-26-12-15/h1-6,9,12,14,16,20-21,24,28H,7-8,10-11,13H2,(H,27,31)(H,29,32).
What are the key properties of 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 75270956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).