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

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

2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal (PubChem CID 87405451) has the molecular formula C28H39BrN6O2 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal.

Molecular Properties

Compound Name	2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal
PubChem CID	87405451
Molecular Formula	C28H39BrN6O2
Molecular Weight	571.56 g/mol
Exact Mass	570.23
IUPAC Name	2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal
SMILES	CC(C)N1CCN(C(C(C=O)c2ccc(Br)cc2)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)CC1
InChI	InChI=1S/C28H39BrN6O2/c1-19(2)32-8-12-34(13-9-32)28(23(17-36)21-4-6-22(29)7-5-21)35-14-10-33(11-15-35)27-25-20(3)16-24(37)26(25)30-18-31-27/h4-7,17-20,23-24,28,37H,8-16H2,1-3H3/t20-,23?,24-,28?/m1/s1
InChIKey	KYMBKKPIPJSQAS-VVCRAELRSA-N
XLogP	3.24
TPSA	76.04 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal?

The IUPAC name of 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal (CID 87405451) is 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal.

What is the SMILES notation for 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal?

The canonical SMILES for 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal is CC(C)N1CCN(C(C(C=O)c2ccc(Br)cc2)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)CC1.

What is the InChIKey of 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal?

The InChIKey is KYMBKKPIPJSQAS-VVCRAELRSA-N. The full InChI is InChI=1S/C28H39BrN6O2/c1-19(2)32-8-12-34(13-9-32)28(23(17-36)21-4-6-22(29)7-5-21)35-14-10-33(11-15-35)27-25-20(3)16-24(37)26(25)30-18-31-27/h4-7,17-20,23-24,28,37H,8-16H2,1-3H3/t20-,23?,24-,28?/m1/s1.

What are the key properties of 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal?

2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal has a molecular weight of 571.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpiperazin-1-yl)propanal is sourced from PubChem (CID 87405451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).