2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide

C26H35BrN6O2 — CID 143607465

About 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide

2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide (PubChem CID 143607465) has the molecular formula C26H35BrN6O2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide
• PubChem CID: 143607465
• Molecular Formula: C26H35BrN6O2
• Molecular Weight: 543.51 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide
• SMILES: C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCNCC(=O)N(C)C)c4ccc(Br)cc4)CC3)c21
• InChI: InChI=1S/C26H35BrN6O2/c1-18-4-9-22-24(18)25(30-17-29-22)32-12-14-33(15-13-32)26(35)21(19-5-7-20(27)8-6-19)10-11-28-16-23(34)31(2)3/h5-8,17-18,21,28H,4,9-16H2,1-3H3/t18-,21-/m1/s1
• InChIKey: VMCMMTZQYOCBTF-WIYYLYMNSA-N
• XLogP: 2.79
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide (CID 143607465) is 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCNCC(=O)N(C)C)c4ccc(Br)cc4)CC3)c21.

What is the InChIKey of 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide?

The InChIKey is VMCMMTZQYOCBTF-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H35BrN6O2/c1-18-4-9-22-24(18)25(30-17-29-22)32-12-14-33(15-13-32)26(35)21(19-5-7-20(27)8-6-19)10-11-28-16-23(34)31(2)3/h5-8,17-18,21,28H,4,9-16H2,1-3H3/t18-,21-/m1/s1.

What are the key properties of 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide?

2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide has a molecular weight of 543.51 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-3-(4-bromophenyl)-4-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 143607465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).