4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

C43H40F2N14O3 — CID 158020678

IUPAC4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)N4CCN(C)CC4)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C24H25FN8O.C19H15FN6O2/c1-15-28-21(26)20-23(29-15)33(22(30-20)18-11-19(25)13-27-12-18)14-16-3-5-17(6-4-16)24(34)32-9-7-31(2)8-10-32;1-10-23-16(21)15-18(24-10)26(9-11-2-4-12(5-3-11)19(27)28)17(25-15)13-6-14(20)8-22-7-13/h3-6,11-13H,7-10,14H2,1-2H3,(H2,26,28,29);2-8H,9H2,1H3,(H,27,28)(H2,21,23,24)
InChIKeyFGAGZZNCWXLDAO-UHFFFAOYSA-N
MW838.88 g/mol
LogP5.02
Rot. Bonds8

About 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone

4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 158020678) has the molecular formula C43H40F2N14O3 and a molecular weight of 838.88 g/mol. Its IUPAC name is 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID158020678
Molecular FormulaC43H40F2N14O3
Molecular Weight838.88 g/mol
Exact Mass838.34
IUPAC Name4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)N4CCN(C)CC4)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C24H25FN8O.C19H15FN6O2/c1-15-28-21(26)20-23(29-15)33(22(30-20)18-11-19(25)13-27-12-18)14-16-3-5-17(6-4-16)24(34)32-9-7-31(2)8-10-32;1-10-23-16(21)15-18(24-10)26(9-11-2-4-12(5-3-11)19(27)28)17(25-15)13-6-14(20)8-22-7-13/h3-6,11-13H,7-10,14H2,1-2H3,(H2,26,28,29);2-8H,9H2,1H3,(H,27,28)(H2,21,23,24)
InChIKeyFGAGZZNCWXLDAO-UHFFFAOYSA-N
XLogP5.02
TPSA225.87 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.88
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523537
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
4-[6-[4-(4-Methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]benzoic acid
CID 145972396
4-[4-Amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
CID 117704695
US10087188, Example 25
CID 121455658
US10087188, Example 29
CID 121455807
US10214546, Example 19
CID 121456500
US10214546, Example 16
CID 121456560
US10214546, Example 155
CID 121464599
US10214546, Example 154
CID 121464607

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 158020678) is 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)N4CCN(C)CC4)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(C(=O)O)cc3)c2n1.
What is the InChIKey of 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FGAGZZNCWXLDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O.C19H15FN6O2/c1-15-28-21(26)20-23(29-15)33(22(30-20)18-11-19(25)13-27-12-18)14-16-3-5-17(6-4-16)24(34)32-9-7-31(2)8-10-32;1-10-23-16(21)15-18(24-10)26(9-11-2-4-12(5-3-11)19(27)28)17(25-15)13-6-14(20)8-22-7-13/h3-6,11-13H,7-10,14H2,1-2H3,(H2,26,28,29);2-8H,9H2,1H3,(H,27,28)(H2,21,23,24).
What are the key properties of 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone?
4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 838.88 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]benzoic acid;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 158020678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).