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

C27H36ClN5O2 — CID 59671179

IUPAC(2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCCCC4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C27H36ClN5O2/c1-18-15-23(34)25-24(18)26(31-17-30-25)32-11-13-33(14-12-32)27(35)22(19-7-9-20(28)10-8-19)16-29-21-5-3-2-4-6-21/h7-10,17-18,21-23,29,34H,2-6,11-16H2,1H3/t18-,22-,23-/m1/s1
InChIKeySBBKNPLQAOQYBE-SXSPYAJSSA-N
MW498.07 g/mol
LogP4.03
Rot. Bonds6

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

(2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 59671179) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID59671179
Molecular FormulaC27H36ClN5O2
Molecular Weight498.07 g/mol
Exact Mass497.26
IUPAC Name(2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCCCC4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C27H36ClN5O2/c1-18-15-23(34)25-24(18)26(31-17-30-25)32-11-13-33(14-12-32)27(35)22(19-7-9-20(28)10-8-19)16-29-21-5-3-2-4-6-21/h7-10,17-18,21-23,29,34H,2-6,11-16H2,1H3/t18-,22-,23-/m1/s1
InChIKeySBBKNPLQAOQYBE-SXSPYAJSSA-N
XLogP4.03
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-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 (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 59671179) is (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCCCC4)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is SBBKNPLQAOQYBE-SXSPYAJSSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-18-15-23(34)25-24(18)26(31-17-30-25)32-11-13-33(14-12-32)27(35)22(19-7-9-20(28)10-8-19)16-29-21-5-3-2-4-6-21/h7-10,17-18,21-23,29,34H,2-6,11-16H2,1H3/t18-,22-,23-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 498.07 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 59671179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).