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

C26H34BrN5O2 — CID 70308856

IUPAC2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CN4CCC(O)CC4)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C26H34BrN5O2/c1-18-2-7-23-24(18)25(29-17-28-23)31-12-14-32(15-13-31)26(34)22(19-3-5-20(27)6-4-19)16-30-10-8-21(33)9-11-30/h3-6,17-18,21-22,33H,2,7-16H2,1H3/t18-,22?/m1/s1
InChIKeyOBSWURJTYQIKQH-ZZWBGTBQSA-N
MW528.50 g/mol
LogP3.18
Rot. Bonds5

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

2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 70308856) has the molecular formula C26H34BrN5O2 and a molecular weight of 528.50 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID70308856
Molecular FormulaC26H34BrN5O2
Molecular Weight528.50 g/mol
Exact Mass527.19
IUPAC Name2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CN4CCC(O)CC4)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C26H34BrN5O2/c1-18-2-7-23-24(18)25(29-17-28-23)31-12-14-32(15-13-31)26(34)22(19-3-5-20(27)6-4-19)16-30-10-8-21(33)9-11-30/h3-6,17-18,21-22,33H,2,7-16H2,1H3/t18-,22?/m1/s1
InChIKeyOBSWURJTYQIKQH-ZZWBGTBQSA-N
XLogP3.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-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-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 70308856) is 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CN4CCC(O)CC4)c4ccc(Br)cc4)CC3)c21.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is OBSWURJTYQIKQH-ZZWBGTBQSA-N. The full InChI is InChI=1S/C26H34BrN5O2/c1-18-2-7-23-24(18)25(29-17-28-23)31-12-14-32(15-13-31)26(34)22(19-3-5-20(27)6-4-19)16-30-10-8-21(33)9-11-30/h3-6,17-18,21-22,33H,2,7-16H2,1H3/t18-,22?/m1/s1.
What are the key properties of 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 528.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(4-hydroxypiperidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70308856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).