2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C72H86Cl6N18O3 — CID 134225293

IUPAC2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESCc1nn([C@H](CC2C[C@H](C3CN(c4ncc5c(C)nn([C@H](CC6C[C@@H](C7CN(c8cnc9c(C)nn([C@H](C)c%10ccc(Cl)cc%10Cl)c9n8)C7)CN(CCO)C6)c6ccc(Cl)cc6Cl)c5n4)C3)CN(CCO)C2)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCO)C4)C3)ncc12
InChIInChI=1S/C72H86Cl6N18O3/c1-41-59-27-80-71(92-37-50(38-92)47-6-5-13-88(32-47)14-17-97)83-68(59)95(85-41)65(58-12-9-55(75)26-63(58)78)23-46-21-49(34-90(31-46)16-19-99)52-39-93(40-52)72-81-28-60-42(2)86-96(69(60)84-72)64(57-11-8-54(74)25-62(57)77)22-45-20-48(33-89(30-45)15-18-98)51-35-91(36-51)66-29-79-67-43(3)87-94(70(67)82-66)44(4)56-10-7-53(73)24-61(56)76/h7-12,24-29,44-52,64-65,97-99H,5-6,13-23,30-40H2,1-4H3/t44-,45?,46?,47-,48-,49+,64-,65-/m1/s1
InChIKeyNHBCKMCURKGWOM-WMFKWXEMSA-N
MW1464.32 g/mol
LogP11.79
Rot. Bonds22

About 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 134225293) has the molecular formula C72H86Cl6N18O3 and a molecular weight of 1464.32 g/mol. Its IUPAC name is 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
PubChem CID134225293
Molecular FormulaC72H86Cl6N18O3
Molecular Weight1464.32 g/mol
Exact Mass1460.53
IUPAC Name2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESCc1nn([C@H](CC2C[C@H](C3CN(c4ncc5c(C)nn([C@H](CC6C[C@@H](C7CN(c8cnc9c(C)nn([C@H](C)c%10ccc(Cl)cc%10Cl)c9n8)C7)CN(CCO)C6)c6ccc(Cl)cc6Cl)c5n4)C3)CN(CCO)C2)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCO)C4)C3)ncc12
InChIInChI=1S/C72H86Cl6N18O3/c1-41-59-27-80-71(92-37-50(38-92)47-6-5-13-88(32-47)14-17-97)83-68(59)95(85-41)65(58-12-9-55(75)26-63(58)78)23-46-21-49(34-90(31-46)16-19-99)52-39-93(40-52)72-81-28-60-42(2)86-96(69(60)84-72)64(57-11-8-54(74)25-62(57)77)22-45-20-48(33-89(30-45)15-18-98)51-35-91(36-51)66-29-79-67-43(3)87-94(70(67)82-66)44(4)56-10-7-53(73)24-61(56)76/h7-12,24-29,44-52,64-65,97-99H,5-6,13-23,30-40H2,1-4H3/t44-,45?,46?,47-,48-,49+,64-,65-/m1/s1
InChIKeyNHBCKMCURKGWOM-WMFKWXEMSA-N
XLogP11.79
TPSA210.93 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.32
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 134225293) is 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is Cc1nn([C@H](CC2C[C@H](C3CN(c4ncc5c(C)nn([C@H](CC6C[C@@H](C7CN(c8cnc9c(C)nn([C@H](C)c%10ccc(Cl)cc%10Cl)c9n8)C7)CN(CCO)C6)c6ccc(Cl)cc6Cl)c5n4)C3)CN(CCO)C2)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCO)C4)C3)ncc12.
What is the InChIKey of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The InChIKey is NHBCKMCURKGWOM-WMFKWXEMSA-N. The full InChI is InChI=1S/C72H86Cl6N18O3/c1-41-59-27-80-71(92-37-50(38-92)47-6-5-13-88(32-47)14-17-97)83-68(59)95(85-41)65(58-12-9-55(75)26-63(58)78)23-46-21-49(34-90(31-46)16-19-99)52-39-93(40-52)72-81-28-60-42(2)86-96(69(60)84-72)64(57-11-8-54(74)25-62(57)77)22-45-20-48(33-89(30-45)15-18-98)51-35-91(36-51)66-29-79-67-43(3)87-94(70(67)82-66)44(4)56-10-7-53(73)24-61(56)76/h7-12,24-29,44-52,64-65,97-99H,5-6,13-23,30-40H2,1-4H3/t44-,45?,46?,47-,48-,49+,64-,65-/m1/s1.
What are the key properties of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 1464.32 g/mol, XLogP of 11.79, 22 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5R)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)-2-[(5S)-5-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 134225293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).