6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C26H21FN4OS — CID 135942419

IUPAC6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccs2)nc2c1CN(Cc1c(-c3ccc(F)cc3)[nH]c3ccccc13)CC2
InChIInChI=1S/C26H21FN4OS/c27-17-9-7-16(8-10-17)24-19(18-4-1-2-5-21(18)28-24)14-31-12-11-22-20(15-31)26(32)30-25(29-22)23-6-3-13-33-23/h1-10,13,28H,11-12,14-15H2,(H,29,30,32)
InChIKeyAAYUXOMQXHEULI-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.34
Rot. Bonds4

About 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942419) has the molecular formula C26H21FN4OS and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942419
Molecular FormulaC26H21FN4OS
Molecular Weight456.55 g/mol
Exact Mass456.14
IUPAC Name6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cccs2)nc2c1CN(Cc1c(-c3ccc(F)cc3)[nH]c3ccccc13)CC2
InChIInChI=1S/C26H21FN4OS/c27-17-9-7-16(8-10-17)24-19(18-4-1-2-5-21(18)28-24)14-31-12-11-22-20(15-31)26(32)30-25(29-22)23-6-3-13-33-23/h1-10,13,28H,11-12,14-15H2,(H,29,30,32)
InChIKeyAAYUXOMQXHEULI-UHFFFAOYSA-N
XLogP5.34
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942401
6-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919819
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945657
6-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917365
6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917945
3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135918482
6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861662
6-[(5-phenylthiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942899
6-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918144
6-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861829
6-[(2-chloro-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917625
6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943258

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942419) is 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cccs2)nc2c1CN(Cc1c(-c3ccc(F)cc3)[nH]c3ccccc13)CC2.
What is the InChIKey of 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AAYUXOMQXHEULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4OS/c27-17-9-7-16(8-10-17)24-19(18-4-1-2-5-21(18)28-24)14-31-12-11-22-20(15-31)26(32)30-25(29-22)23-6-3-13-33-23/h1-10,13,28H,11-12,14-15H2,(H,29,30,32).
What are the key properties of 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 456.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).