bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate

C50H50F8N16O6S — CID 170340758

IUPACbis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](OS(=O)(=O)O[C@H](C(F)F)[C@@]4(N)CCCN(c5cnc(-c6cc(F)c(OC)cc6F)cc5Cn5cnc6c(N)ncnc65)C4)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C50H50F8N16O6S/c1-77-37-13-29(51)27(11-31(37)53)33-9-25(17-73-23-69-39-45(59)65-21-67-47(39)73)35(15-63-33)71-7-3-5-49(61,19-71)41(43(55)56)79-81(75,76)80-42(44(57)58)50(62)6-4-8-72(20-50)36-16-64-34(28-12-32(54)38(78-2)14-30(28)52)10-26(36)18-74-24-70-40-46(60)66-22-68-48(40)74/h9-16,21-24,41-44H,3-8,17-20,61-62H2,1-2H3,(H2,59,65,67)(H2,60,66,68)/t41-,42-,49-,50-/m1/s1
InChIKeyIACMWVVZMXGQEX-CKPNRVAOSA-N
MW1155.11 g/mol
LogP5.77
Rot. Bonds18

About bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate

bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate (PubChem CID 170340758) has the molecular formula C50H50F8N16O6S and a molecular weight of 1155.11 g/mol. Its IUPAC name is bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate.

Molecular Properties

Compound Namebis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate
PubChem CID170340758
Molecular FormulaC50H50F8N16O6S
Molecular Weight1155.11 g/mol
Exact Mass1154.37
IUPAC Namebis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](OS(=O)(=O)O[C@H](C(F)F)[C@@]4(N)CCCN(c5cnc(-c6cc(F)c(OC)cc6F)cc5Cn5cnc6c(N)ncnc65)C4)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C50H50F8N16O6S/c1-77-37-13-29(51)27(11-31(37)53)33-9-25(17-73-23-69-39-45(59)65-21-67-47(39)73)35(15-63-33)71-7-3-5-49(61,19-71)41(43(55)56)79-81(75,76)80-42(44(57)58)50(62)6-4-8-72(20-50)36-16-64-34(28-12-32(54)38(78-2)14-30(28)52)10-26(36)18-74-24-70-40-46(60)66-22-68-48(40)74/h9-16,21-24,41-44H,3-8,17-20,61-62H2,1-2H3,(H2,59,65,67)(H2,60,66,68)/t41-,42-,49-,50-/m1/s1
InChIKeyIACMWVVZMXGQEX-CKPNRVAOSA-N
XLogP5.77
TPSA294.60 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.11
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate?
The IUPAC name of bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate (CID 170340758) is bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate.
What is the SMILES notation for bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate?
The canonical SMILES for bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate is COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](OS(=O)(=O)O[C@H](C(F)F)[C@@]4(N)CCCN(c5cnc(-c6cc(F)c(OC)cc6F)cc5Cn5cnc6c(N)ncnc65)C4)C(F)F)C3)cn2)cc1F.
What is the InChIKey of bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate?
The InChIKey is IACMWVVZMXGQEX-CKPNRVAOSA-N. The full InChI is InChI=1S/C50H50F8N16O6S/c1-77-37-13-29(51)27(11-31(37)53)33-9-25(17-73-23-69-39-45(59)65-21-67-47(39)73)35(15-63-33)71-7-3-5-49(61,19-71)41(43(55)56)79-81(75,76)80-42(44(57)58)50(62)6-4-8-72(20-50)36-16-64-34(28-12-32(54)38(78-2)14-30(28)52)10-26(36)18-74-24-70-40-46(60)66-22-68-48(40)74/h9-16,21-24,41-44H,3-8,17-20,61-62H2,1-2H3,(H2,59,65,67)(H2,60,66,68)/t41-,42-,49-,50-/m1/s1.
What are the key properties of bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate?
bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate has a molecular weight of 1155.11 g/mol, XLogP of 5.77, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethyl] sulfate is sourced from PubChem (CID 170340758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).