2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C21H25Cl2N5O2 — CID 66618146

IUPAC2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)C(N)Cc4ccc(Cl)c(Cl)c4)CC3)c21
InChIInChI=1S/C21H25Cl2N5O2/c1-12-8-17(29)19-18(12)20(26-11-25-19)27-4-6-28(7-5-27)21(30)16(24)10-13-2-3-14(22)15(23)9-13/h2-3,9,11-12,16-17,29H,4-8,10,24H2,1H3/t12-,16?,17+/m1/s1
InChIKeyIWVBUQBKTSHLFG-PWBPUHETSA-N
MW450.37 g/mol
LogP2.54
Rot. Bonds4

About 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 66618146) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID66618146
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC Name2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)C(N)Cc4ccc(Cl)c(Cl)c4)CC3)c21
InChIInChI=1S/C21H25Cl2N5O2/c1-12-8-17(29)19-18(12)20(26-11-25-19)27-4-6-28(7-5-27)21(30)16(24)10-13-2-3-14(22)15(23)9-13/h2-3,9,11-12,16-17,29H,4-8,10,24H2,1H3/t12-,16?,17+/m1/s1
InChIKeyIWVBUQBKTSHLFG-PWBPUHETSA-N
XLogP2.54
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[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-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 66618146) is 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)C(N)Cc4ccc(Cl)c(Cl)c4)CC3)c21.
What is the InChIKey of 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is IWVBUQBKTSHLFG-PWBPUHETSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2/c1-12-8-17(29)19-18(12)20(26-11-25-19)27-4-6-28(7-5-27)21(30)16(24)10-13-2-3-14(22)15(23)9-13/h2-3,9,11-12,16-17,29H,4-8,10,24H2,1H3/t12-,16?,17+/m1/s1.
What are the key properties of 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 450.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 66618146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).