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

C24H32ClN5OS — CID 24951226

IUPAC2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)[C@@H](C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN5OS/c1-15(2)26-11-20(18-5-7-19(25)8-6-18)24(31)29-9-10-30(16(3)12-29)23-22-17(4)32-13-21(22)27-14-28-23/h5-8,14-17,20,26H,9-13H2,1-4H3/t16-,17-,20?/m0/s1
InChIKeyLIYZCWAXFVTFDF-NBJLRHFZSA-N
MW474.07 g/mol
LogP4.26
Rot. Bonds6

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

2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 24951226) has the molecular formula C24H32ClN5OS and a molecular weight of 474.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID24951226
Molecular FormulaC24H32ClN5OS
Molecular Weight474.07 g/mol
Exact Mass473.20
IUPAC Name2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)[C@@H](C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C24H32ClN5OS/c1-15(2)26-11-20(18-5-7-19(25)8-6-18)24(31)29-9-10-30(16(3)12-29)23-22-17(4)32-13-21(22)27-14-28-23/h5-8,14-17,20,26H,9-13H2,1-4H3/t16-,17-,20?/m0/s1
InChIKeyLIYZCWAXFVTFDF-NBJLRHFZSA-N
XLogP4.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 24951226) is 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)[C@@H](C)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is LIYZCWAXFVTFDF-NBJLRHFZSA-N. The full InChI is InChI=1S/C24H32ClN5OS/c1-15(2)26-11-20(18-5-7-19(25)8-6-18)24(31)29-9-10-30(16(3)12-29)23-22-17(4)32-13-21(22)27-14-28-23/h5-8,14-17,20,26H,9-13H2,1-4H3/t16-,17-,20?/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 474.07 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 24951226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).