(2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C80H104Cl4N18O6 — CID 134590802

IUPAC(2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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](CCN4CCNC(CC(CO[C@@H]5C[C@@H](C)c6c5ncnc6N5CCN(C(=O)C(CN6CCN(C)CC6)c6ccc(Cl)cc6)CC5)N5CCN(C[C@@H](C(=O)N6CCN(c7ncnc8c7[C@H](C)C[C@H]8O)CC6)c6ccc(Cl)c(Cl)c6)CC5)C4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C80H104Cl4N18O6/c1-51-39-66(103)72-69(51)75(89-48-86-72)97-27-33-100(34-28-97)78(105)61(54-5-10-57(81)11-6-54)15-17-93-18-16-85-59(44-93)43-60(96-25-23-95(24-26-96)46-63(56-9-14-64(83)65(84)42-56)80(107)102-37-29-98(30-38-102)76-70-52(2)40-67(104)73(70)87-49-90-76)47-108-68-41-53(3)71-74(68)88-50-91-77(71)99-31-35-101(36-32-99)79(106)62(55-7-12-58(82)13-8-55)45-94-21-19-92(4)20-22-94/h5-14,42,48-53,59-63,66-68,85,103-104H,15-41,43-47H2,1-4H3/t51-,52-,53-,59?,60?,61-,62?,63-,66-,67-,68-/m1/s1
InChIKeyCXDZOQRYQDSRND-JLUWLPCYSA-N
MW1555.64 g/mol
LogP8.30
Rot. Bonds22

About (2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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 134590802) has the molecular formula C80H104Cl4N18O6 and a molecular weight of 1555.64 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID134590802
Molecular FormulaC80H104Cl4N18O6
Molecular Weight1555.64 g/mol
Exact Mass1552.71
IUPAC Name(2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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](CCN4CCNC(CC(CO[C@@H]5C[C@@H](C)c6c5ncnc6N5CCN(C(=O)C(CN6CCN(C)CC6)c6ccc(Cl)cc6)CC5)N5CCN(C[C@@H](C(=O)N6CCN(c7ncnc8c7[C@H](C)C[C@H]8O)CC6)c6ccc(Cl)c(Cl)c6)CC5)C4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C80H104Cl4N18O6/c1-51-39-66(103)72-69(51)75(89-48-86-72)97-27-33-100(34-28-97)78(105)61(54-5-10-57(81)11-6-54)15-17-93-18-16-85-59(44-93)43-60(96-25-23-95(24-26-96)46-63(56-9-14-64(83)65(84)42-56)80(107)102-37-29-98(30-38-102)76-70-52(2)40-67(104)73(70)87-49-90-76)47-108-68-41-53(3)71-74(68)88-50-91-77(71)99-31-35-101(36-32-99)79(106)62(55-7-12-58(82)13-8-55)45-94-21-19-92(4)20-22-94/h5-14,42,48-53,59-63,66-68,85,103-104H,15-41,43-47H2,1-4H3/t51-,52-,53-,59?,60?,61-,62?,63-,66-,67-,68-/m1/s1
InChIKeyCXDZOQRYQDSRND-JLUWLPCYSA-N
XLogP8.30
TPSA225.91 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.64
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze (2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 134590802) is (2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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](CCN4CCNC(CC(CO[C@@H]5C[C@@H](C)c6c5ncnc6N5CCN(C(=O)C(CN6CCN(C)CC6)c6ccc(Cl)cc6)CC5)N5CCN(C[C@@H](C(=O)N6CCN(c7ncnc8c7[C@H](C)C[C@H]8O)CC6)c6ccc(Cl)c(Cl)c6)CC5)C4)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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 CXDZOQRYQDSRND-JLUWLPCYSA-N. The full InChI is InChI=1S/C80H104Cl4N18O6/c1-51-39-66(103)72-69(51)75(89-48-86-72)97-27-33-100(34-28-97)78(105)61(54-5-10-57(81)11-6-54)15-17-93-18-16-85-59(44-93)43-60(96-25-23-95(24-26-96)46-63(56-9-14-64(83)65(84)42-56)80(107)102-37-29-98(30-38-102)76-70-52(2)40-67(104)73(70)87-49-90-76)47-108-68-41-53(3)71-74(68)88-50-91-77(71)99-31-35-101(36-32-99)79(106)62(55-7-12-58(82)13-8-55)45-94-21-19-92(4)20-22-94/h5-14,42,48-53,59-63,66-68,85,103-104H,15-41,43-47H2,1-4H3/t51-,52-,53-,59?,60?,61-,62?,63-,66-,67-,68-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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 1555.64 g/mol, XLogP of 8.30, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-4-[3-[3-[[(5R,7R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]oxy]-2-[4-[(2S)-2-(3,4-dichlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propyl]piperazin-1-yl]-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 134590802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).