3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol

C23H25FN4O2S — CID 143792409

IUPAC3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol
SMILESO=S1CCc2nc(N3CCC(c4cccc(O)c4)CC3)nc(NC3C=CC=C(F)C3)c21
InChIInChI=1S/C23H25FN4O2S/c24-17-4-2-5-18(14-17)25-22-21-20(9-12-31(21)30)26-23(27-22)28-10-7-15(8-11-28)16-3-1-6-19(29)13-16/h1-6,13,15,18,29H,7-12,14H2,(H,25,26,27)
InChIKeyRWJIZARBFLDGDW-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.82
Rot. Bonds4

About 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol

3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol (PubChem CID 143792409) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol
PubChem CID143792409
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol
SMILESO=S1CCc2nc(N3CCC(c4cccc(O)c4)CC3)nc(NC3C=CC=C(F)C3)c21
InChIInChI=1S/C23H25FN4O2S/c24-17-4-2-5-18(14-17)25-22-21-20(9-12-31(21)30)26-23(27-22)28-10-7-15(8-11-28)16-3-1-6-19(29)13-16/h1-6,13,15,18,29H,7-12,14H2,(H,25,26,27)
InChIKeyRWJIZARBFLDGDW-UHFFFAOYSA-N
XLogP3.82
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol?
The IUPAC name of 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol (CID 143792409) is 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol is O=S1CCc2nc(N3CCC(c4cccc(O)c4)CC3)nc(NC3C=CC=C(F)C3)c21.
What is the InChIKey of 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol?
The InChIKey is RWJIZARBFLDGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c24-17-4-2-5-18(14-17)25-22-21-20(9-12-31(21)30)26-23(27-22)28-10-7-15(8-11-28)16-3-1-6-19(29)13-16/h1-6,13,15,18,29H,7-12,14H2,(H,25,26,27).
What are the key properties of 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol?
3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol has a molecular weight of 440.54 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(5-fluorocyclohexa-2,4-dien-1-yl)amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenol is sourced from PubChem (CID 143792409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).