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

C21H26ClN5OS — CID 154558500

IUPAC2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-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(N)Cc4ccc(Cl)cc4)C[C@@H]3C)c21
InChIInChI=1S/C21H26ClN5OS/c1-13-10-26(21(28)17(23)9-15-3-5-16(22)6-4-15)7-8-27(13)20-19-14(2)29-11-18(19)24-12-25-20/h3-6,12-14,17H,7-11,23H2,1-2H3/t13-,14-,17?/m0/s1
InChIKeyYFMREFBRFDJPDU-CBVZESEGSA-N
MW431.99 g/mol
LogP3.04
Rot. Bonds4

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

2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 154558500) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID154558500
Molecular FormulaC21H26ClN5OS
Molecular Weight431.99 g/mol
Exact Mass431.15
IUPAC Name2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-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(N)Cc4ccc(Cl)cc4)C[C@@H]3C)c21
InChIInChI=1S/C21H26ClN5OS/c1-13-10-26(21(28)17(23)9-15-3-5-16(22)6-4-15)7-8-27(13)20-19-14(2)29-11-18(19)24-12-25-20/h3-6,12-14,17H,7-11,23H2,1-2H3/t13-,14-,17?/m0/s1
InChIKeyYFMREFBRFDJPDU-CBVZESEGSA-N
XLogP3.04
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-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 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 154558500) is 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-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 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-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(N)Cc4ccc(Cl)cc4)C[C@@H]3C)c21.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is YFMREFBRFDJPDU-CBVZESEGSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-13-10-26(21(28)17(23)9-15-3-5-16(22)6-4-15)7-8-27(13)20-19-14(2)29-11-18(19)24-12-25-20/h3-6,12-14,17H,7-11,23H2,1-2H3/t13-,14-,17?/m0/s1.
What are the key properties of 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-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 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 154558500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).