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

C20H24ClN5OS — CID 24949134

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-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(Cl)cc4)CC3)c21
InChIInChI=1S/C20H24ClN5OS/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-/m1/s1
InChIKeyUDCLTQDGBYLTCA-CZUORRHYSA-N
MW417.97 g/mol
LogP2.66
Rot. Bonds4

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

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 24949134) has the molecular formula C20H24ClN5OS and a molecular weight of 417.97 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-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-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID24949134
Molecular FormulaC20H24ClN5OS
Molecular Weight417.97 g/mol
Exact Mass417.14
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-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(Cl)cc4)CC3)c21
InChIInChI=1S/C20H24ClN5OS/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-/m1/s1
InChIKeyUDCLTQDGBYLTCA-CZUORRHYSA-N
XLogP2.66
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-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-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 24949134) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-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-chlorophenyl)-1-[4-[(5R)-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-chlorophenyl)-1-[4-[(5R)-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(Cl)cc4)CC3)c21.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is UDCLTQDGBYLTCA-CZUORRHYSA-N. The full InChI is InChI=1S/C20H24ClN5OS/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-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 417.97 g/mol, XLogP of 2.66, 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-chlorophenyl)-1-[4-[(5R)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24949134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).