(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

C22H28BrN5O — CID 67339540

IUPAC(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
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCN)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C22H28BrN5O/c1-15-2-7-19-20(15)21(26-14-25-19)27-10-12-28(13-11-27)22(29)18(8-9-24)16-3-5-17(23)6-4-16/h3-6,14-15,18H,2,7-13,24H2,1H3/t15-,18-/m1/s1
InChIKeyARPFHKRRDDKDJX-CRAIPNDOSA-N
MW458.40 g/mol
LogP3.07
Rot. Bonds5

About (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

(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 (PubChem CID 67339540) has the molecular formula C22H28BrN5O and a molecular weight of 458.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67339540
Molecular FormulaC22H28BrN5O
Molecular Weight458.40 g/mol
Exact Mass457.15
IUPAC Name(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
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCN)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C22H28BrN5O/c1-15-2-7-19-20(15)21(26-14-25-19)27-10-12-28(13-11-27)22(29)18(8-9-24)16-3-5-17(23)6-4-16/h3-6,14-15,18H,2,7-13,24H2,1H3/t15-,18-/m1/s1
InChIKeyARPFHKRRDDKDJX-CRAIPNDOSA-N
XLogP3.07
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CCN)c4ccc(Br)cc4)CC3)c21.
What is the InChIKey of (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?
The InChIKey is ARPFHKRRDDKDJX-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H28BrN5O/c1-15-2-7-19-20(15)21(26-14-25-19)27-10-12-28(13-11-27)22(29)18(8-9-24)16-3-5-17(23)6-4-16/h3-6,14-15,18H,2,7-13,24H2,1H3/t15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67339540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).