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

C24H34Cl3N5O2 — CID 67339443

IUPAC(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
SMILESCC(C)NC[C@@](O)(C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C24H32ClN5O2.2ClH/c1-16(2)26-14-24(32,18-5-7-19(25)8-6-18)23(31)30-12-10-29(11-13-30)22-21-17(3)4-9-20(21)27-15-28-22;;/h5-8,15-17,26,32H,4,9-14H2,1-3H3;2*1H/t17-,24+;;/m1../s1
InChIKeyJYASMVNHMBVQGB-FLVJGHHPSA-N
MW530.93 g/mol
LogP3.56
Rot. Bonds6

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

(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (PubChem CID 67339443) has the molecular formula C24H34Cl3N5O2 and a molecular weight of 530.93 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
PubChem CID67339443
Molecular FormulaC24H34Cl3N5O2
Molecular Weight530.93 g/mol
Exact Mass529.18
IUPAC Name(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
SMILESCC(C)NC[C@@](O)(C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C24H32ClN5O2.2ClH/c1-16(2)26-14-24(32,18-5-7-19(25)8-6-18)23(31)30-12-10-29(11-13-30)22-21-17(3)4-9-20(21)27-15-28-22;;/h5-8,15-17,26,32H,4,9-14H2,1-3H3;2*1H/t17-,24+;;/m1../s1
InChIKeyJYASMVNHMBVQGB-FLVJGHHPSA-N
XLogP3.56
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride with MolForge

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Related Compounds

Ipatasertib
CID 24788740
(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-ethenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 58458278
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783593
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24786152
(2S)-2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24788164
(2S)-2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24788432
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methoxyethylamino)propan-1-one
CID 24788623
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(oxan-4-ylamino)propan-1-one
CID 24788739
(S)-2-(4-chlorophenyl)-1-(4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl)-2-((S)-pyrrolidin-2-yl)ethanone
CID 25170562
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-piperidin-2-yl]ethanone
CID 25170563
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 25170991

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (CID 67339443) is (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is CC(C)NC[C@@](O)(C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The InChIKey is JYASMVNHMBVQGB-FLVJGHHPSA-N. The full InChI is InChI=1S/C24H32ClN5O2.2ClH/c1-16(2)26-14-24(32,18-5-7-19(25)8-6-18)23(31)30-12-10-29(11-13-30)22-21-17(3)4-9-20(21)27-15-28-22;;/h5-8,15-17,26,32H,4,9-14H2,1-3H3;2*1H/t17-,24+;;/m1../s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride has a molecular weight of 530.93 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is sourced from PubChem (CID 67339443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).