N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine

C44H30Cl2F2N12 — CID 134185406

IUPACN-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc(-c3cc(F)cc(-c4cc5c(Cl)cccc5nc4[C@@H](C)Nc4ncnc5nc[nH]c45)c3)[nH]c12)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1
InChIInChI=1S/C44H30Cl2F2N12/c1-21(36-28(23-6-3-7-26(47)13-23)16-30-32(45)8-4-10-34(30)57-36)56-43-39-44(54-20-53-43)60-40(59-39)25-12-24(14-27(48)15-25)29-17-31-33(46)9-5-11-35(31)58-37(29)22(2)55-42-38-41(50-18-49-38)51-19-52-42/h3-22H,1-2H3,(H2,49,50,51,52,55)(H2,53,54,56,59,60)/t21-,22+/m0/s1
InChIKeyJYTNQTOFKTYQTG-FCHUYYIVSA-N
MW835.71 g/mol
LogP11.05
Rot. Bonds9

About N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine

N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine (PubChem CID 134185406) has the molecular formula C44H30Cl2F2N12 and a molecular weight of 835.71 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine
PubChem CID134185406
Molecular FormulaC44H30Cl2F2N12
Molecular Weight835.71 g/mol
Exact Mass834.21
IUPAC NameN-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc(-c3cc(F)cc(-c4cc5c(Cl)cccc5nc4[C@@H](C)Nc4ncnc5nc[nH]c45)c3)[nH]c12)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1
InChIInChI=1S/C44H30Cl2F2N12/c1-21(36-28(23-6-3-7-26(47)13-23)16-30-32(45)8-4-10-34(30)57-36)56-43-39-44(54-20-53-43)60-40(59-39)25-12-24(14-27(48)15-25)29-17-31-33(46)9-5-11-35(31)58-37(29)22(2)55-42-38-41(50-18-49-38)51-19-52-42/h3-22H,1-2H3,(H2,49,50,51,52,55)(H2,53,54,56,59,60)/t21-,22+/m0/s1
InChIKeyJYTNQTOFKTYQTG-FCHUYYIVSA-N
XLogP11.05
TPSA158.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.71
LogP ≤ 511.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine (CID 134185406) is N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc(-c3cc(F)cc(-c4cc5c(Cl)cccc5nc4[C@@H](C)Nc4ncnc5nc[nH]c45)c3)[nH]c12)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine?
The InChIKey is JYTNQTOFKTYQTG-FCHUYYIVSA-N. The full InChI is InChI=1S/C44H30Cl2F2N12/c1-21(36-28(23-6-3-7-26(47)13-23)16-30-32(45)8-4-10-34(30)57-36)56-43-39-44(54-20-53-43)60-40(59-39)25-12-24(14-27(48)15-25)29-17-31-33(46)9-5-11-35(31)58-37(29)22(2)55-42-38-41(50-18-49-38)51-19-52-42/h3-22H,1-2H3,(H2,49,50,51,52,55)(H2,53,54,56,59,60)/t21-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine?
N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine has a molecular weight of 835.71 g/mol, XLogP of 11.05, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine is sourced from PubChem (CID 134185406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).