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

C23H28ClN5OS — CID 24949292

IUPAC2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-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(Cc4ccc(Cl)cc4)C4(N)CC4)CC3)c21
InChIInChI=1S/C23H28ClN5OS/c1-15-20-19(13-31-15)26-14-27-21(20)28-8-10-29(11-9-28)22(30)18(23(25)6-7-23)12-16-2-4-17(24)5-3-16/h2-5,14-15,18H,6-13,25H2,1H3/t15-,18?/m0/s1
InChIKeyRRVNJKCGFWBUAU-BUSXIPJBSA-N
MW458.03 g/mol
LogP3.44
Rot. Bonds5

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

2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 24949292) has the molecular formula C23H28ClN5OS and a molecular weight of 458.03 g/mol. Its IUPAC name is 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID24949292
Molecular FormulaC23H28ClN5OS
Molecular Weight458.03 g/mol
Exact Mass457.17
IUPAC Name2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-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(Cc4ccc(Cl)cc4)C4(N)CC4)CC3)c21
InChIInChI=1S/C23H28ClN5OS/c1-15-20-19(13-31-15)26-14-27-21(20)28-8-10-29(11-9-28)22(30)18(23(25)6-7-23)12-16-2-4-17(24)5-3-16/h2-5,14-15,18H,6-13,25H2,1H3/t15-,18?/m0/s1
InChIKeyRRVNJKCGFWBUAU-BUSXIPJBSA-N
XLogP3.44
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 24949292) is 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-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 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-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(Cc4ccc(Cl)cc4)C4(N)CC4)CC3)c21.
What is the InChIKey of 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is RRVNJKCGFWBUAU-BUSXIPJBSA-N. The full InChI is InChI=1S/C23H28ClN5OS/c1-15-20-19(13-31-15)26-14-27-21(20)28-8-10-29(11-9-28)22(30)18(23(25)6-7-23)12-16-2-4-17(24)5-3-16/h2-5,14-15,18H,6-13,25H2,1H3/t15-,18?/m0/s1.
What are the key properties of 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-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 458.03 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopropyl)-3-(4-chlorophenyl)-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 24949292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).