4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile

C58H41Cl3F2N24 — CID 138602694

IUPAC4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@@H](Nc1ncnc2[nH]c(-c3cc(F)cc(-c4nn5c(Cl)cnc5cc4[C@H](C)Nc4ncnc(N)c4C#N)c3)nc12)c1cc2ncc(Cl)n2nc1-c1cccc(-c2nc3c(N[C@@H](C)c4cc5ncc(Cl)n5nc4-c4ccccc4F)ncnc3[nH]2)c1
InChIInChI=1S/C58H41Cl3F2N24/c1-4-39(77-56-50-58(74-25-72-56)81-53(79-50)31-13-30(14-32(62)15-31)47-34(16-43-66-20-40(59)85(43)83-47)26(2)75-54-37(19-64)51(65)69-23-70-54)36-18-45-68-21-41(60)86(45)82-46(36)28-8-7-9-29(12-28)52-78-49-55(71-24-73-57(49)80-52)76-27(3)35-17-44-67-22-42(61)87(44)84-48(35)33-10-5-6-11-38(33)63/h5-18,20-27,39H,4H2,1-3H3,(H3,65,69,70,75)(H2,71,73,76,78,80)(H2,72,74,77,79,81)/t26-,27-,39+/m0/s1
InChIKeyHZUQQZDTLIMRRJ-TXGGJHDOSA-N
MW1218.49 g/mol
LogP11.87
Rot. Bonds15

About 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 138602694) has the molecular formula C58H41Cl3F2N24 and a molecular weight of 1218.49 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID138602694
Molecular FormulaC58H41Cl3F2N24
Molecular Weight1218.49 g/mol
Exact Mass1216.30
IUPAC Name4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@@H](Nc1ncnc2[nH]c(-c3cc(F)cc(-c4nn5c(Cl)cnc5cc4[C@H](C)Nc4ncnc(N)c4C#N)c3)nc12)c1cc2ncc(Cl)n2nc1-c1cccc(-c2nc3c(N[C@@H](C)c4cc5ncc(Cl)n5nc4-c4ccccc4F)ncnc3[nH]2)c1
InChIInChI=1S/C58H41Cl3F2N24/c1-4-39(77-56-50-58(74-25-72-56)81-53(79-50)31-13-30(14-32(62)15-31)47-34(16-43-66-20-40(59)85(43)83-47)26(2)75-54-37(19-64)51(65)69-23-70-54)36-18-45-68-21-41(60)86(45)82-46(36)28-8-7-9-29(12-28)52-78-49-55(71-24-73-57(49)80-52)76-27(3)35-17-44-67-22-42(61)87(44)84-48(35)33-10-5-6-11-38(33)63/h5-18,20-27,39H,4H2,1-3H3,(H3,65,69,70,75)(H2,71,73,76,78,80)(H2,72,74,77,79,81)/t26-,27-,39+/m0/s1
InChIKeyHZUQQZDTLIMRRJ-TXGGJHDOSA-N
XLogP11.87
TPSA311.17 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001218.49
LogP ≤ 511.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 138602694) is 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is CC[C@@H](Nc1ncnc2[nH]c(-c3cc(F)cc(-c4nn5c(Cl)cnc5cc4[C@H](C)Nc4ncnc(N)c4C#N)c3)nc12)c1cc2ncc(Cl)n2nc1-c1cccc(-c2nc3c(N[C@@H](C)c4cc5ncc(Cl)n5nc4-c4ccccc4F)ncnc3[nH]2)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HZUQQZDTLIMRRJ-TXGGJHDOSA-N. The full InChI is InChI=1S/C58H41Cl3F2N24/c1-4-39(77-56-50-58(74-25-72-56)81-53(79-50)31-13-30(14-32(62)15-31)47-34(16-43-66-20-40(59)85(43)83-47)26(2)75-54-37(19-64)51(65)69-23-70-54)36-18-45-68-21-41(60)86(45)82-46(36)28-8-7-9-29(12-28)52-78-49-55(71-24-73-57(49)80-52)76-27(3)35-17-44-67-22-42(61)87(44)84-48(35)33-10-5-6-11-38(33)63/h5-18,20-27,39H,4H2,1-3H3,(H3,65,69,70,75)(H2,71,73,76,78,80)(H2,72,74,77,79,81)/t26-,27-,39+/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1218.49 g/mol, XLogP of 11.87, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[3-chloro-6-[3-[6-[[(1R)-1-[3-chloro-6-[3-[6-[[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]-9H-purin-8-yl]phenyl]imidazo[1,2-b]pyridazin-7-yl]propyl]amino]-9H-purin-8-yl]-5-fluorophenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 138602694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).