(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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one

C77H103Cl2F4N15O8 — CID 159632024

IUPAC(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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one
SMILESCCC(C)(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC(C)(C)O)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C27H35F4N5O2.2C25H34ClN5O3/c1-5-26(3,4)34-14-18(17-6-7-19(20(28)13-17)27(29,30)31)25(38)36-10-8-35(9-11-36)24-22-16(2)12-21(37)23(22)32-15-33-24;1-16-12-20(33)22-21(16)23(28-15-27-22)30-8-10-31(11-9-30)24(34)19(13-29-25(2,3)14-32)17-4-6-18(26)7-5-17;1-16-12-20(32)22-21(16)23(29-15-28-22)30-8-10-31(11-9-30)24(33)19(13-27-14-25(2,3)34)17-4-6-18(26)7-5-17/h6-7,13,15-16,18,21,34,37H,5,8-12,14H2,1-4H3;4-7,15-16,19-20,29,32-33H,8-14H2,1-3H3;4-7,15-16,19-20,27,32,34H,8-14H2,1-3H3/t16-,18-,21-;2*16-,19-,20-/m111/s1
InChIKeyMPGBDXJIBHIDBC-SJYYHFIDSA-N
MW1513.67 g/mol
LogP9.31
Rot. Bonds21

About (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one

(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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one (PubChem CID 159632024) has the molecular formula C77H103Cl2F4N15O8 and a molecular weight of 1513.67 g/mol. Its IUPAC name is (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one
PubChem CID159632024
Molecular FormulaC77H103Cl2F4N15O8
Molecular Weight1513.67 g/mol
Exact Mass1511.74
IUPAC Name(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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one
SMILESCCC(C)(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC(C)(C)O)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C27H35F4N5O2.2C25H34ClN5O3/c1-5-26(3,4)34-14-18(17-6-7-19(20(28)13-17)27(29,30)31)25(38)36-10-8-35(9-11-36)24-22-16(2)12-21(37)23(22)32-15-33-24;1-16-12-20(33)22-21(16)23(28-15-27-22)30-8-10-31(11-9-30)24(34)19(13-29-25(2,3)14-32)17-4-6-18(26)7-5-17;1-16-12-20(32)22-21(16)23(29-15-28-22)30-8-10-31(11-9-30)24(33)19(13-27-14-25(2,3)34)17-4-6-18(26)7-5-17/h6-7,13,15-16,18,21,34,37H,5,8-12,14H2,1-4H3;4-7,15-16,19-20,29,32-33H,8-14H2,1-3H3;4-7,15-16,19-20,27,32,34H,8-14H2,1-3H3/t16-,18-,21-;2*16-,19-,20-/m111/s1
InChIKeyMPGBDXJIBHIDBC-SJYYHFIDSA-N
XLogP9.31
TPSA285.23 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001513.67
LogP ≤ 59.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one?
The IUPAC name of (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one (CID 159632024) is (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one.
What is the SMILES notation for (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one?
The canonical SMILES for (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one is CCC(C)(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCC(C)(C)O)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one?
The InChIKey is MPGBDXJIBHIDBC-SJYYHFIDSA-N. The full InChI is InChI=1S/C27H35F4N5O2.2C25H34ClN5O3/c1-5-26(3,4)34-14-18(17-6-7-19(20(28)13-17)27(29,30)31)25(38)36-10-8-35(9-11-36)24-22-16(2)12-21(37)23(22)32-15-33-24;1-16-12-20(33)22-21(16)23(28-15-27-22)30-8-10-31(11-9-30)24(34)19(13-29-25(2,3)14-32)17-4-6-18(26)7-5-17;1-16-12-20(32)22-21(16)23(29-15-28-22)30-8-10-31(11-9-30)24(33)19(13-27-14-25(2,3)34)17-4-6-18(26)7-5-17/h6-7,13,15-16,18,21,34,37H,5,8-12,14H2,1-4H3;4-7,15-16,19-20,29,32-33H,8-14H2,1-3H3;4-7,15-16,19-20,27,32,34H,8-14H2,1-3H3/t16-,18-,21-;2*16-,19-,20-/m111/s1.
What are the key properties of (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one?
(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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one has a molecular weight of 1513.67 g/mol, XLogP of 9.31, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one;(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-hydroxy-2-methylpropyl)amino]propan-1-one;(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylbutan-2-ylamino)propan-1-one is sourced from PubChem (CID 159632024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).