(2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C20H24FN5OS — CID 24949296

IUPAC(2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c21
InChIInChI=1S/C20H24FN5OS/c1-13-18-17(11-28-13)23-12-24-19(18)25-6-8-26(9-7-25)20(27)16(22)10-14-2-4-15(21)5-3-14/h2-5,12-13,16H,6-11,22H2,1H3/t13-,16+/m0/s1
InChIKeyBXFVCKWLQHOSTC-XJKSGUPXSA-N
MW401.51 g/mol
LogP2.14
Rot. Bonds4

About (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 24949296) has the molecular formula C20H24FN5OS and a molecular weight of 401.51 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID24949296
Molecular FormulaC20H24FN5OS
Molecular Weight401.51 g/mol
Exact Mass401.17
IUPAC Name(2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c21
InChIInChI=1S/C20H24FN5OS/c1-13-18-17(11-28-13)23-12-24-19(18)25-6-8-26(9-7-25)20(27)16(22)10-14-2-4-15(21)5-3-14/h2-5,12-13,16H,6-11,22H2,1H3/t13-,16+/m0/s1
InChIKeyBXFVCKWLQHOSTC-XJKSGUPXSA-N
XLogP2.14
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 24949296) is (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)CC3)c21.
What is the InChIKey of (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is BXFVCKWLQHOSTC-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H24FN5OS/c1-13-18-17(11-28-13)23-12-24-19(18)25-6-8-26(9-7-25)20(27)16(22)10-14-2-4-15(21)5-3-14/h2-5,12-13,16H,6-11,22H2,1H3/t13-,16+/m0/s1.
What are the key properties of (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 401.51 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24949296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).