2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide

C46H45F2N17O2 — CID 87278396

IUPAC2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide
SMILESCN(C(=O)C(C(C(=O)Nc1cccnc1)N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)c1ccccc1
InChIInChI=1S/C46H45F2N17O2/c1-61(32-7-3-2-4-8-32)44(67)36(63-20-24-65(25-21-63)42-34-40(58-46(50)60-42)56-38(54-34)28-11-15-30(48)16-12-28)35(43(66)52-31-6-5-17-51-26-31)62-18-22-64(23-19-62)41-33-39(57-45(49)59-41)55-37(53-33)27-9-13-29(47)14-10-27/h2-17,26,35-36H,18-25H2,1H3,(H,52,66)(H3,49,53,55,57,59)(H3,50,54,56,58,60)
InChIKeySRCBPYVPLBSDLH-UHFFFAOYSA-N
MW905.98 g/mol
LogP4.17
Rot. Bonds11

About 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide

2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide (PubChem CID 87278396) has the molecular formula C46H45F2N17O2 and a molecular weight of 905.98 g/mol. Its IUPAC name is 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide.

Molecular Properties

Compound Name2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide
PubChem CID87278396
Molecular FormulaC46H45F2N17O2
Molecular Weight905.98 g/mol
Exact Mass905.39
IUPAC Name2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide
SMILESCN(C(=O)C(C(C(=O)Nc1cccnc1)N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)c1ccccc1
InChIInChI=1S/C46H45F2N17O2/c1-61(32-7-3-2-4-8-32)44(67)36(63-20-24-65(25-21-63)42-34-40(58-46(50)60-42)56-38(54-34)28-11-15-30(48)16-12-28)35(43(66)52-31-6-5-17-51-26-31)62-18-22-64(23-19-62)41-33-39(57-45(49)59-41)55-37(53-33)27-9-13-29(47)14-10-27/h2-17,26,35-36H,18-25H2,1H3,(H,52,66)(H3,49,53,55,57,59)(H3,50,54,56,58,60)
InChIKeySRCBPYVPLBSDLH-UHFFFAOYSA-N
XLogP4.17
TPSA236.22 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.98
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide?
The IUPAC name of 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide (CID 87278396) is 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide.
What is the SMILES notation for 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide?
The canonical SMILES for 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide is CN(C(=O)C(C(C(=O)Nc1cccnc1)N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)c1ccccc1.
What is the InChIKey of 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide?
The InChIKey is SRCBPYVPLBSDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F2N17O2/c1-61(32-7-3-2-4-8-32)44(67)36(63-20-24-65(25-21-63)42-34-40(58-46(50)60-42)56-38(54-34)28-11-15-30(48)16-12-28)35(43(66)52-31-6-5-17-51-26-31)62-18-22-64(23-19-62)41-33-39(57-45(49)59-41)55-37(53-33)27-9-13-29(47)14-10-27/h2-17,26,35-36H,18-25H2,1H3,(H,52,66)(H3,49,53,55,57,59)(H3,50,54,56,58,60).
What are the key properties of 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide?
2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide has a molecular weight of 905.98 g/mol, XLogP of 4.17, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide is sourced from PubChem (CID 87278396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).