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

C24H32ClN5O2 — CID 59670853

IUPAC(2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCN(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C24H32ClN5O2/c1-16-14-20(31)22-21(16)23(27-15-26-22)29-10-12-30(13-11-29)24(32)19(8-9-28(2)3)17-4-6-18(25)7-5-17/h4-7,15-16,19-20,31H,8-14H2,1-3H3/t16-,19-,20-/m1/s1
InChIKeyCMUNACDQOIIMOG-NSISKUIASA-N
MW458.01 g/mol
LogP3.05
Rot. Bonds6

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

(2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 59670853) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID59670853
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name(2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCN(C)C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C24H32ClN5O2/c1-16-14-20(31)22-21(16)23(27-15-26-22)29-10-12-30(13-11-29)24(32)19(8-9-28(2)3)17-4-6-18(25)7-5-17/h4-7,15-16,19-20,31H,8-14H2,1-3H3/t16-,19-,20-/m1/s1
InChIKeyCMUNACDQOIIMOG-NSISKUIASA-N
XLogP3.05
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-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)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 59670853) is (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCN(C)C)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is CMUNACDQOIIMOG-NSISKUIASA-N. The full InChI is InChI=1S/C24H32ClN5O2/c1-16-14-20(31)22-21(16)23(27-15-26-22)29-10-12-30(13-11-29)24(32)19(8-9-28(2)3)17-4-6-18(25)7-5-17/h4-7,15-16,19-20,31H,8-14H2,1-3H3/t16-,19-,20-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
(2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 458.01 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 59670853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).