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

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

2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (PubChem CID 90358778) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

Molecular Properties

Compound Name	2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
PubChem CID	90358778
Molecular Formula	C27H36ClN5O2
Molecular Weight	498.07 g/mol
Exact Mass	497.26
IUPAC Name	2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
SMILES	C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(NC4CCCCC4)C(C=O)c4ccc(Cl)cc4)CC3)c21
InChI	InChI=1S/C27H36ClN5O2/c1-18-15-23(35)25-24(18)27(30-17-29-25)33-13-11-32(12-14-33)26(31-21-5-3-2-4-6-21)22(16-34)19-7-9-20(28)10-8-19/h7-10,16-18,21-23,26,31,35H,2-6,11-15H2,1H3/t18-,22?,23-,26?/m1/s1
InChIKey	CROGWRLYRVNSDX-SLIZGEQWSA-N
XLogP	4.02
TPSA	81.59 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (CID 90358778) is 2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

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

The canonical SMILES for 2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(NC4CCCCC4)C(C=O)c4ccc(Cl)cc4)CC3)c21.

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

The InChIKey is CROGWRLYRVNSDX-SLIZGEQWSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-18-15-23(35)25-24(18)27(30-17-29-25)33-13-11-32(12-14-33)26(31-21-5-3-2-4-6-21)22(16-34)19-7-9-20(28)10-8-19/h7-10,16-18,21-23,26,31,35H,2-6,11-15H2,1H3/t18-,22?,23-,26?/m1/s1.

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

2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal has a molecular weight of 498.07 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-(cyclohexylamino)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is sourced from PubChem (CID 90358778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).