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

C21H26N6O3 — CID 24784354

IUPAC(2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc([N+](=O)[O-])cc4)CC3)c21
InChIInChI=1S/C21H26N6O3/c1-14-2-7-18-19(14)20(24-13-23-18)25-8-10-26(11-9-25)21(28)17(22)12-15-3-5-16(6-4-15)27(29)30/h3-6,13-14,17H,2,7-12,22H2,1H3/t14-,17-/m1/s1
InChIKeyDDGIVYMDOHEKCF-RHSMWYFYSA-N
MW410.48 g/mol
LogP1.65
Rot. Bonds5

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

(2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one (PubChem CID 24784354) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one
PubChem CID24784354
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc([N+](=O)[O-])cc4)CC3)c21
InChIInChI=1S/C21H26N6O3/c1-14-2-7-18-19(14)20(24-13-23-18)25-8-10-26(11-9-25)21(28)17(22)12-15-3-5-16(6-4-15)27(29)30/h3-6,13-14,17H,2,7-12,22H2,1H3/t14-,17-/m1/s1
InChIKeyDDGIVYMDOHEKCF-RHSMWYFYSA-N
XLogP1.65
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one with MolForge

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Related Compounds

2-amino-3-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143606982
(2R)-2-amino-3-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24784357
(2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24784609
4-amino-2-(4-fluorophenyl)-4-methyl-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
CID 24782570
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 174681736
(2R)-4-amino-2-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 67339540
(2R)-2-(4-fluorophenyl)-3-(methylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 67340658
(2S)-3-(4-aminopiperidin-1-yl)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143607114
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
2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122462087
N-(2-aminoethyl)-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 67133960
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one (CID 24784354) is (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc([N+](=O)[O-])cc4)CC3)c21.
What is the InChIKey of (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one?
The InChIKey is DDGIVYMDOHEKCF-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-14-2-7-18-19(14)20(24-13-23-18)25-8-10-26(11-9-25)21(28)17(22)12-15-3-5-16(6-4-15)27(29)30/h3-6,13-14,17H,2,7-12,22H2,1H3/t14-,17-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one?
(2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one has a molecular weight of 410.48 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 24784354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).