2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide

C46H45F2N17O2 — CID 87278395

IUPAC2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)C(N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)N(C(=O)CN1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)c1cccnc1)c1ccccc1
InChIInChI=1S/C46H45F2N17O2/c1-60(32-6-3-2-4-7-32)44(67)43(64-24-22-63(23-25-64)42-36-40(57-46(50)59-42)55-38(53-36)29-11-15-31(48)16-12-29)65(33-8-5-17-51-26-33)34(66)27-61-18-20-62(21-19-61)41-35-39(56-45(49)58-41)54-37(52-35)28-9-13-30(47)14-10-28/h2-17,26,43H,18-25,27H2,1H3,(H3,49,52,54,56,58)(H3,50,53,55,57,59)
InChIKeyCIIBIFUZQRORDQ-UHFFFAOYSA-N
MW905.98 g/mol
LogP4.16
Rot. Bonds11

About 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide

2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide (PubChem CID 87278395) has the molecular formula C46H45F2N17O2 and a molecular weight of 905.98 g/mol. Its IUPAC name is 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide
PubChem CID87278395
Molecular FormulaC46H45F2N17O2
Molecular Weight905.98 g/mol
Exact Mass905.39
IUPAC Name2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)C(N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)N(C(=O)CN1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)c1cccnc1)c1ccccc1
InChIInChI=1S/C46H45F2N17O2/c1-60(32-6-3-2-4-7-32)44(67)43(64-24-22-63(23-25-64)42-36-40(57-46(50)59-42)55-38(53-36)29-11-15-31(48)16-12-29)65(33-8-5-17-51-26-33)34(66)27-61-18-20-62(21-19-61)41-35-39(56-45(49)58-41)54-37(52-35)28-9-13-30(47)14-10-28/h2-17,26,43H,18-25,27H2,1H3,(H3,49,52,54,56,58)(H3,50,53,55,57,59)
InChIKeyCIIBIFUZQRORDQ-UHFFFAOYSA-N
XLogP4.16
TPSA227.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.98
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide (CID 87278395) is 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide is CN(C(=O)C(N1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)N(C(=O)CN1CCN(c2nc(N)nc3nc(-c4ccc(F)cc4)[nH]c23)CC1)c1cccnc1)c1ccccc1.
What is the InChIKey of 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide?
The InChIKey is CIIBIFUZQRORDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F2N17O2/c1-60(32-6-3-2-4-7-32)44(67)43(64-24-22-63(23-25-64)42-36-40(57-46(50)59-42)55-38(53-36)29-11-15-31(48)16-12-29)65(33-8-5-17-51-26-33)34(66)27-61-18-20-62(21-19-61)41-35-39(56-45(49)58-41)54-37(52-35)28-9-13-30(47)14-10-28/h2-17,26,43H,18-25,27H2,1H3,(H3,49,52,54,56,58)(H3,50,53,55,57,59).
What are the key properties of 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide?
2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide has a molecular weight of 905.98 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 87278395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).