2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine

C33H21F3N16 — CID 141249586

IUPAC2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine
SMILESNc1nc(-c2ccc(N(c3ccc(-c4nc(N)c5c(ncn5F)n4)cc3)c3ccc(-c4nc(N)c5c(ncn5F)n4)cc3)cc2)nc2ncn(F)c12
InChIInChI=1S/C33H21F3N16/c34-49-13-40-31-22(49)25(37)43-28(46-31)16-1-7-19(8-2-16)52(20-9-3-17(4-10-20)29-44-26(38)23-32(47-29)41-14-50(23)35)21-11-5-18(6-12-21)30-45-27(39)24-33(48-30)42-15-51(24)36/h1-15H,(H2,37,43,46)(H2,38,44,47)(H2,39,45,48)
InChIKeyBAROGIVKQATNDE-UHFFFAOYSA-N
MW698.64 g/mol
LogP5.52
Rot. Bonds6

About 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine

2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine (PubChem CID 141249586) has the molecular formula C33H21F3N16 and a molecular weight of 698.64 g/mol. Its IUPAC name is 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine.

Molecular Properties

Compound Name2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine
PubChem CID141249586
Molecular FormulaC33H21F3N16
Molecular Weight698.64 g/mol
Exact Mass698.21
IUPAC Name2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine
SMILESNc1nc(-c2ccc(N(c3ccc(-c4nc(N)c5c(ncn5F)n4)cc3)c3ccc(-c4nc(N)c5c(ncn5F)n4)cc3)cc2)nc2ncn(F)c12
InChIInChI=1S/C33H21F3N16/c34-49-13-40-31-22(49)25(37)43-28(46-31)16-1-7-19(8-2-16)52(20-9-3-17(4-10-20)29-44-26(38)23-32(47-29)41-14-50(23)35)21-11-5-18(6-12-21)30-45-27(39)24-33(48-30)42-15-51(24)36/h1-15H,(H2,37,43,46)(H2,38,44,47)(H2,39,45,48)
InChIKeyBAROGIVKQATNDE-UHFFFAOYSA-N
XLogP5.52
TPSA212.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.64
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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Related Compounds

2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
CID 132077296
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122657605
3-(cyclopropylmethyl)-N-(5-imidazo[1,2-a]pyrimidin-3-yl-2-pyridinyl)-7-methylimidazo[4,5-b]pyridin-5-amine
CID 122688198
N6-[(4-Amino)-phenyl]-9-benzyl-2-phenyladenine
CID 25104892
N,5,12-trimethyl-4-phenyl-3,5,7,10,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1,3,6,8,10-pentaen-8-amine
CID 25263283
9H-Purin-6-amine, 2-chloro-9-(phenylmethyl)-N-(4-(trifluoromethyl)phenyl)-
CID 5271930
9H-Purin-6-amine, 2-chloro-N-(4-methylphenyl)-9-(phenylmethyl)-
CID 5271934
9-[[4-[4-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide
CID 57398746
9-[[4-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide
CID 57400415

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine?
The IUPAC name of 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine (CID 141249586) is 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine.
What is the SMILES notation for 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine?
The canonical SMILES for 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine is Nc1nc(-c2ccc(N(c3ccc(-c4nc(N)c5c(ncn5F)n4)cc3)c3ccc(-c4nc(N)c5c(ncn5F)n4)cc3)cc2)nc2ncn(F)c12.
What is the InChIKey of 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine?
The InChIKey is BAROGIVKQATNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F3N16/c34-49-13-40-31-22(49)25(37)43-28(46-31)16-1-7-19(8-2-16)52(20-9-3-17(4-10-20)29-44-26(38)23-32(47-29)41-14-50(23)35)21-11-5-18(6-12-21)30-45-27(39)24-33(48-30)42-15-51(24)36/h1-15H,(H2,37,43,46)(H2,38,44,47)(H2,39,45,48).
What are the key properties of 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine?
2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine has a molecular weight of 698.64 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-amino-7-fluoropurin-2-yl)-N-[4-(6-amino-7-fluoropurin-2-yl)phenyl]anilino]phenyl]-7-fluoropurin-6-amine is sourced from PubChem (CID 141249586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).