2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide

C63H57F4N25O2S — CID 87282612

IUPAC2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide
SMILESNc1nc(N2CCN(C(C(=O)Nc3nccs3)C(C(=O)Nc3ccccn3)(N3CCN(c4nc(N)nc5[nH]c(-c6ccc(F)cc6)nc45)CC3)n3c(-c4ccc(F)cc4)nc4c(N5CCN(c6ccc(F)cc6)CC5)nc(N)nc43)CC2)c2nc(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C63H57F4N25O2S/c64-38-10-4-35(5-11-38)48-74-44-50(77-48)79-59(68)81-53(44)88-28-24-87(25-29-88)47(57(93)85-62-72-21-34-95-62)63(58(94)73-43-3-1-2-20-71-43,91-32-30-90(31-33-91)54-45-51(80-60(69)82-54)78-49(75-45)36-6-12-39(65)13-7-36)92-52(37-8-14-40(66)15-9-37)76-46-55(83-61(70)84-56(46)92)89-26-22-86(23-27-89)42-18-16-41(67)17-19-42/h1-21,34,47H,22-33H2,(H2,70,83,84)(H,71,73,94)(H,72,85,93)(H3,68,74,77,79,81)(H3,69,75,78,80,82)
InChIKeySWCCDGFIBVIHJI-UHFFFAOYSA-N
MW1304.38 g/mol
LogP6.58
Rot. Bonds15

About 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide

2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide (PubChem CID 87282612) has the molecular formula C63H57F4N25O2S and a molecular weight of 1304.38 g/mol. Its IUPAC name is 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound Name2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide
PubChem CID87282612
Molecular FormulaC63H57F4N25O2S
Molecular Weight1304.38 g/mol
Exact Mass1303.48
IUPAC Name2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide
SMILESNc1nc(N2CCN(C(C(=O)Nc3nccs3)C(C(=O)Nc3ccccn3)(N3CCN(c4nc(N)nc5[nH]c(-c6ccc(F)cc6)nc45)CC3)n3c(-c4ccc(F)cc4)nc4c(N5CCN(c6ccc(F)cc6)CC5)nc(N)nc43)CC2)c2nc(-c3ccc(F)cc3)[nH]c2n1
InChIInChI=1S/C63H57F4N25O2S/c64-38-10-4-35(5-11-38)48-74-44-50(77-48)79-59(68)81-53(44)88-28-24-87(25-29-88)47(57(93)85-62-72-21-34-95-62)63(58(94)73-43-3-1-2-20-71-43,91-32-30-90(31-33-91)54-45-51(80-60(69)82-54)78-49(75-45)36-6-12-39(65)13-7-36)92-52(37-8-14-40(66)15-9-37)76-46-55(83-61(70)84-56(46)92)89-26-22-86(23-27-89)42-18-16-41(67)17-19-42/h1-21,34,47H,22-33H2,(H2,70,83,84)(H,71,73,94)(H,72,85,93)(H3,68,74,77,79,81)(H3,69,75,78,80,82)
InChIKeySWCCDGFIBVIHJI-UHFFFAOYSA-N
XLogP6.58
TPSA334.00 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001304.38
LogP ≤ 56.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide (CID 87282612) is 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide is Nc1nc(N2CCN(C(C(=O)Nc3nccs3)C(C(=O)Nc3ccccn3)(N3CCN(c4nc(N)nc5[nH]c(-c6ccc(F)cc6)nc45)CC3)n3c(-c4ccc(F)cc4)nc4c(N5CCN(c6ccc(F)cc6)CC5)nc(N)nc43)CC2)c2nc(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is SWCCDGFIBVIHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57F4N25O2S/c64-38-10-4-35(5-11-38)48-74-44-50(77-48)79-59(68)81-53(44)88-28-24-87(25-29-88)47(57(93)85-62-72-21-34-95-62)63(58(94)73-43-3-1-2-20-71-43,91-32-30-90(31-33-91)54-45-51(80-60(69)82-54)78-49(75-45)36-6-12-39(65)13-7-36)92-52(37-8-14-40(66)15-9-37)76-46-55(83-61(70)84-56(46)92)89-26-22-86(23-27-89)42-18-16-41(67)17-19-42/h1-21,34,47H,22-33H2,(H2,70,83,84)(H,71,73,94)(H,72,85,93)(H3,68,74,77,79,81)(H3,69,75,78,80,82).
What are the key properties of 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide?
2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 1304.38 g/mol, XLogP of 6.58, 15 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-8-(4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]purin-9-yl]-2,3-bis[4-[2-amino-8-(4-fluorophenyl)-9H-purin-6-yl]piperazin-1-yl]-N-pyridin-2-yl-N'-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 87282612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).