6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine

C56H66Cl3N21 — CID 139423271

IUPAC6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3cc(Cl)cc(CC(C)n4cnc5c(Nc6cc(Cl)cc(CC(C)n7cnc8c(Nc9cccc(Cl)c9)nc(N[C@H]9CCCNC9)nc87)c6)nc(N[C@@H]6CCCNC6)nc54)c3)nc(N[C@H]3CCNC3)nc21
InChIInChI=1S/C56H66Cl3N21/c1-31(2)78-28-63-45-49(73-56(75-51(45)78)71-42-12-15-62-27-42)67-43-20-34(18-37(58)23-43)17-33(4)80-30-65-47-50(74-55(77-53(47)80)70-41-11-7-14-61-26-41)68-44-21-35(19-38(59)24-44)16-32(3)79-29-64-46-48(66-39-9-5-8-36(57)22-39)72-54(76-52(46)79)69-40-10-6-13-60-25-40/h5,8-9,18-24,28-33,40-42,60-62H,6-7,10-17,25-27H2,1-4H3,(H2,66,69,72,76)(H2,67,71,73,75)(H2,68,70,74,77)/t32?,33?,40-,41+,42-/m0/s1
InChIKeyBGHNXKXTPFRVAH-LURDFVTQSA-N
MW1139.65 g/mol
LogP10.59
Rot. Bonds19

About 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine

6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine (PubChem CID 139423271) has the molecular formula C56H66Cl3N21 and a molecular weight of 1139.65 g/mol. Its IUPAC name is 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine
PubChem CID139423271
Molecular FormulaC56H66Cl3N21
Molecular Weight1139.65 g/mol
Exact Mass1137.49
IUPAC Name6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3cc(Cl)cc(CC(C)n4cnc5c(Nc6cc(Cl)cc(CC(C)n7cnc8c(Nc9cccc(Cl)c9)nc(N[C@H]9CCCNC9)nc87)c6)nc(N[C@@H]6CCCNC6)nc54)c3)nc(N[C@H]3CCNC3)nc21
InChIInChI=1S/C56H66Cl3N21/c1-31(2)78-28-63-45-49(73-56(75-51(45)78)71-42-12-15-62-27-42)67-43-20-34(18-37(58)23-43)17-33(4)80-30-65-47-50(74-55(77-53(47)80)70-41-11-7-14-61-26-41)68-44-21-35(19-38(59)24-44)16-32(3)79-29-64-46-48(66-39-9-5-8-36(57)22-39)72-54(76-52(46)79)69-40-10-6-13-60-25-40/h5,8-9,18-24,28-33,40-42,60-62H,6-7,10-17,25-27H2,1-4H3,(H2,66,69,72,76)(H2,67,71,73,75)(H2,68,70,74,77)/t32?,33?,40-,41+,42-/m0/s1
InChIKeyBGHNXKXTPFRVAH-LURDFVTQSA-N
XLogP10.59
TPSA239.07 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001139.65
LogP ≤ 510.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine?
The IUPAC name of 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine (CID 139423271) is 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine.
What is the SMILES notation for 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine?
The canonical SMILES for 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine is CC(C)n1cnc2c(Nc3cc(Cl)cc(CC(C)n4cnc5c(Nc6cc(Cl)cc(CC(C)n7cnc8c(Nc9cccc(Cl)c9)nc(N[C@H]9CCCNC9)nc87)c6)nc(N[C@@H]6CCCNC6)nc54)c3)nc(N[C@H]3CCNC3)nc21.
What is the InChIKey of 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine?
The InChIKey is BGHNXKXTPFRVAH-LURDFVTQSA-N. The full InChI is InChI=1S/C56H66Cl3N21/c1-31(2)78-28-63-45-49(73-56(75-51(45)78)71-42-12-15-62-27-42)67-43-20-34(18-37(58)23-43)17-33(4)80-30-65-47-50(74-55(77-53(47)80)70-41-11-7-14-61-26-41)68-44-21-35(19-38(59)24-44)16-32(3)79-29-64-46-48(66-39-9-5-8-36(57)22-39)72-54(76-52(46)79)69-40-10-6-13-60-25-40/h5,8-9,18-24,28-33,40-42,60-62H,6-7,10-17,25-27H2,1-4H3,(H2,66,69,72,76)(H2,67,71,73,75)(H2,68,70,74,77)/t32?,33?,40-,41+,42-/m0/s1.
What are the key properties of 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine?
6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine has a molecular weight of 1139.65 g/mol, XLogP of 10.59, 19 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-chloro-5-[2-[6-[3-chloro-5-[2-[6-(3-chloroanilino)-2-[[(3S)-piperidin-3-yl]amino]purin-9-yl]propyl]anilino]-2-[[(3R)-piperidin-3-yl]amino]purin-9-yl]propyl]phenyl]-9-propan-2-yl-2-N-[(3S)-pyrrolidin-3-yl]purine-2,6-diamine is sourced from PubChem (CID 139423271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).