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

C21H26ClN5OS — CID 24949923

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C21H26ClN5OS/c1-2-18-19-17(12-29-18)24-13-25-20(19)26-7-9-27(10-8-26)21(28)16(23)11-14-3-5-15(22)6-4-14/h3-6,13,16,18H,2,7-12,23H2,1H3/t16-,18?/m1/s1
InChIKeyANUUSLSUVOFECW-PYUWXLGESA-N
MW431.99 g/mol
LogP3.05
Rot. Bonds5

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

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 24949923) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID24949923
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C21H26ClN5OS/c1-2-18-19-17(12-29-18)24-13-25-20(19)26-7-9-27(10-8-26)21(28)16(23)11-14-3-5-15(22)6-4-14/h3-6,13,16,18H,2,7-12,23H2,1H3/t16-,18?/m1/s1
InChIKeyANUUSLSUVOFECW-PYUWXLGESA-N
XLogP3.05
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-2-amino-3-(4-chlorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949295
(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-ethenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 58458278
(S)-2-(4-chlorobenzyl)-3-(isopropylamino)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 53316665
(R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 23649242
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783593
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24786152
(R)-2-amino-3-(4-chlorophenyl)-1-(4-((R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949134
2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949292
(R)-2-amino-3-(4-fluorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949296
(R)-2-amino-3-(3,4-difluorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949446
(2R)-2-amino-3-(4-chlorophenyl)-1-(4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 24949923) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-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-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CCC1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ANUUSLSUVOFECW-PYUWXLGESA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-2-18-19-17(12-29-18)24-13-25-20(19)26-7-9-27(10-8-26)21(28)16(23)11-14-3-5-15(22)6-4-14/h3-6,13,16,18H,2,7-12,23H2,1H3/t16-,18?/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 431.99 g/mol, XLogP of 3.05, 5 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-chlorophenyl)-1-[4-(5-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24949923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).