2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C20H20F4N4O3S — CID 167903627

IUPAC2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESNCC1CCN(Cc2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN4OS.C2HF3O2/c19-13-3-1-12(2-4-13)15-7-14-17(25-15)18(24)22-16(21-14)10-23-6-5-11(8-20)9-23;3-2(4,5)1(6)7/h1-4,7,11H,5-6,8-10,20H2,(H,21,22,24);(H,6,7)
InChIKeyLAINZKDUGKRASJ-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.20
Rot. Bonds4

About 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 167903627) has the molecular formula C20H20F4N4O3S and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID167903627
Molecular FormulaC20H20F4N4O3S
Molecular Weight472.46 g/mol
Exact Mass472.12
IUPAC Name2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESNCC1CCN(Cc2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN4OS.C2HF3O2/c19-13-3-1-12(2-4-13)15-7-14-17(25-15)18(24)22-16(21-14)10-23-6-5-11(8-20)9-23;3-2(4,5)1(6)7/h1-4,7,11H,5-6,8-10,20H2,(H,21,22,24);(H,6,7)
InChIKeyLAINZKDUGKRASJ-UHFFFAOYSA-N
XLogP3.20
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971013
2-[[[(3S,4S)-3-aminooxan-4-yl]amino]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 167794034
6-(5-methyl-1H-pyrazol-4-yl)-2-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603207
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11926368
(2R)-1-[[6-(4-chlorophenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]methyl]piperidin-1-ium-2-carboxamide
CID 135600148
6-(4-fluorophenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135896073
2-(2,3-dihydroindol-1-ylmethyl)-6-(4-methoxyphenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135879234
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882477
[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62134988
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137156467
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 167903627) is 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is NCC1CCN(Cc2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is LAINZKDUGKRASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS.C2HF3O2/c19-13-3-1-12(2-4-13)15-7-14-17(25-15)18(24)22-16(21-14)10-23-6-5-11(8-20)9-23;3-2(4,5)1(6)7/h1-4,7,11H,5-6,8-10,20H2,(H,21,22,24);(H,6,7).
What are the key properties of 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 472.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167903627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).