8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione

C89H105F3N18O6 — CID 155432476

IUPAC8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1cccc(CCCn2c(=O)[nH]c(=O)c3c2nc(N2CCN(Cc4ccc(C(C)(C)C)cc4)CC2)n3Cc2cccc(CCn3c(=O)[nH]c(=O)c4c3nc(N3CCN(Cc5ccc(C(C)(C)C)cc5)CC3)n4Cc3ccccc3F)c2F)c1F
InChIInChI=1S/C89H105F3N18O6/c1-57(2)110-77-74(80(113)98-86(110)116)109(83(95-77)104-49-43-101(44-50-104)53-60-28-34-68(35-29-60)89(9,10)11)56-64-20-14-18-61(70(64)91)22-16-37-105-75-72(78(111)96-84(105)114)108(82(93-75)103-47-41-100(42-48-103)52-59-26-32-67(33-27-59)88(6,7)8)55-65-21-15-19-62(71(65)92)36-38-106-76-73(79(112)97-85(106)115)107(54-63-17-12-13-23-69(63)90)81(94-76)102-45-39-99(40-46-102)51-58-24-30-66(31-25-58)87(3,4)5/h12-15,17-21,23-35,57H,16,22,36-56H2,1-11H3,(H,96,111,114)(H,97,112,115)(H,98,113,116)
InChIKeyOPAMTBYGNBXMKP-UHFFFAOYSA-N
MW1579.93 g/mol
LogP11.16
Rot. Bonds23

About 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione

8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione (PubChem CID 155432476) has the molecular formula C89H105F3N18O6 and a molecular weight of 1579.93 g/mol. Its IUPAC name is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione
PubChem CID155432476
Molecular FormulaC89H105F3N18O6
Molecular Weight1579.93 g/mol
Exact Mass1578.84
IUPAC Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1cccc(CCCn2c(=O)[nH]c(=O)c3c2nc(N2CCN(Cc4ccc(C(C)(C)C)cc4)CC2)n3Cc2cccc(CCn3c(=O)[nH]c(=O)c4c3nc(N3CCN(Cc5ccc(C(C)(C)C)cc5)CC3)n4Cc3ccccc3F)c2F)c1F
InChIInChI=1S/C89H105F3N18O6/c1-57(2)110-77-74(80(113)98-86(110)116)109(83(95-77)104-49-43-101(44-50-104)53-60-28-34-68(35-29-60)89(9,10)11)56-64-20-14-18-61(70(64)91)22-16-37-105-75-72(78(111)96-84(105)114)108(82(93-75)103-47-41-100(42-48-103)52-59-26-32-67(33-27-59)88(6,7)8)55-65-21-15-19-62(71(65)92)36-38-106-76-73(79(112)97-85(106)115)107(54-63-17-12-13-23-69(63)90)81(94-76)102-45-39-99(40-46-102)51-58-24-30-66(31-25-58)87(3,4)5/h12-15,17-21,23-35,57H,16,22,36-56H2,1-11H3,(H,96,111,114)(H,97,112,115)(H,98,113,116)
InChIKeyOPAMTBYGNBXMKP-UHFFFAOYSA-N
XLogP11.16
TPSA237.48 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.93
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione (CID 155432476) is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione is CC(C)n1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1cccc(CCCn2c(=O)[nH]c(=O)c3c2nc(N2CCN(Cc4ccc(C(C)(C)C)cc4)CC2)n3Cc2cccc(CCn3c(=O)[nH]c(=O)c4c3nc(N3CCN(Cc5ccc(C(C)(C)C)cc5)CC3)n4Cc3ccccc3F)c2F)c1F.
What is the InChIKey of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione?
The InChIKey is OPAMTBYGNBXMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H105F3N18O6/c1-57(2)110-77-74(80(113)98-86(110)116)109(83(95-77)104-49-43-101(44-50-104)53-60-28-34-68(35-29-60)89(9,10)11)56-64-20-14-18-61(70(64)91)22-16-37-105-75-72(78(111)96-84(105)114)108(82(93-75)103-47-41-100(42-48-103)52-59-26-32-67(33-27-59)88(6,7)8)55-65-21-15-19-62(71(65)92)36-38-106-76-73(79(112)97-85(106)115)107(54-63-17-12-13-23-69(63)90)81(94-76)102-45-39-99(40-46-102)51-58-24-30-66(31-25-58)87(3,4)5/h12-15,17-21,23-35,57H,16,22,36-56H2,1-11H3,(H,96,111,114)(H,97,112,115)(H,98,113,116).
What are the key properties of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione?
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione has a molecular weight of 1579.93 g/mol, XLogP of 11.16, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 155432476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).