3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride

C21H28Cl3N5O — CID 87656478

IUPAC3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(N)C(C=O)c4ccc(Cl)cc4)CC3)c21.Cl.Cl
InChIInChI=1S/C21H26ClN5O.2ClH/c1-14-2-7-18-19(14)21(25-13-24-18)27-10-8-26(9-11-27)20(23)17(12-28)15-3-5-16(22)6-4-15;;/h3-6,12-14,17,20H,2,7-11,23H2,1H3;2*1H/t14-,17?,20?;;/m1../s1
InChIKeyFZJMSQIITKXMPJ-UABUTVSASA-N
MW472.85 g/mol
LogP3.41
Rot. Bonds5

About 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride

3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride (PubChem CID 87656478) has the molecular formula C21H28Cl3N5O and a molecular weight of 472.85 g/mol. Its IUPAC name is 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride
PubChem CID87656478
Molecular FormulaC21H28Cl3N5O
Molecular Weight472.85 g/mol
Exact Mass471.14
IUPAC Name3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(N)C(C=O)c4ccc(Cl)cc4)CC3)c21.Cl.Cl
InChIInChI=1S/C21H26ClN5O.2ClH/c1-14-2-7-18-19(14)21(25-13-24-18)27-10-8-26(9-11-27)20(23)17(12-28)15-3-5-16(22)6-4-15;;/h3-6,12-14,17,20H,2,7-11,23H2,1H3;2*1H/t14-,17?,20?;;/m1../s1
InChIKeyFZJMSQIITKXMPJ-UABUTVSASA-N
XLogP3.41
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride?
The IUPAC name of 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride (CID 87656478) is 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride.
What is the SMILES notation for 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride?
The canonical SMILES for 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride is C[C@@H]1CCc2ncnc(N3CCN(C(N)C(C=O)c4ccc(Cl)cc4)CC3)c21.Cl.Cl.
What is the InChIKey of 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride?
The InChIKey is FZJMSQIITKXMPJ-UABUTVSASA-N. The full InChI is InChI=1S/C21H26ClN5O.2ClH/c1-14-2-7-18-19(14)21(25-13-24-18)27-10-8-26(9-11-27)20(23)17(12-28)15-3-5-16(22)6-4-15;;/h3-6,12-14,17,20H,2,7-11,23H2,1H3;2*1H/t14-,17?,20?;;/m1../s1.
What are the key properties of 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride?
3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride has a molecular weight of 472.85 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal;dihydrochloride is sourced from PubChem (CID 87656478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).