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

C39H30Cl2F2N8 — CID 157343665

IUPAC(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](N)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1.C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6.C17H14ClFN2/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)19-15(13-4-2-5-14(24)8-13)9-16-17(23)6-3-7-18(16)30-19;1-10(20)17-13(11-4-2-5-12(19)8-11)9-14-15(18)6-3-7-16(14)21-17/h2-12H,1H3,(H2,25,26,27,28,29);2-10H,20H2,1H3/t12-;10-/m00/s1
InChIKeyBGRUTUQIWPPUPK-PYHFHJASSA-N
MW719.63 g/mol
LogP10.25
Rot. Bonds6

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

(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine (PubChem CID 157343665) has the molecular formula C39H30Cl2F2N8 and a molecular weight of 719.63 g/mol. Its IUPAC name is (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine
PubChem CID157343665
Molecular FormulaC39H30Cl2F2N8
Molecular Weight719.63 g/mol
Exact Mass718.19
IUPAC Name(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](N)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1.C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6.C17H14ClFN2/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)19-15(13-4-2-5-14(24)8-13)9-16-17(23)6-3-7-18(16)30-19;1-10(20)17-13(11-4-2-5-12(19)8-11)9-14-15(18)6-3-7-16(14)21-17/h2-12H,1H3,(H2,25,26,27,28,29);2-10H,20H2,1H3/t12-;10-/m00/s1
InChIKeyBGRUTUQIWPPUPK-PYHFHJASSA-N
XLogP10.25
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.63
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
B-Raf inhibitor 1
CID 44223999
7-(4-{[4-(6-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11670972
N-{(1s)-1-[8-Chloro-2-(3-Fluorophenyl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine
CID 57707893
3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
CID 155289352
N-{(1s)-1-[8-Chloro-2-(2-Methylpyridin-3-Yl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine
CID 25071294
1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164627529
4-(4-benzhydrylpiperazin-1-yl)-8-fluoro-5H-pyrimido[5,4-b]indole
CID 1923864
(3-Chloro-phenyl)-(9H-pyrimido[4,5-b]indol-4-yl)-amine
CID 9882602
9-Chloro-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole
CID 11316308
4-[(E)-2-(2-chlorophenyl)ethenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
CID 72195611
4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline
CID 134285174

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine (CID 157343665) is (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine is C[C@H](N)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1.C[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2cc1-c1cccc(F)c1.
What is the InChIKey of (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine?
The InChIKey is BGRUTUQIWPPUPK-PYHFHJASSA-N. The full InChI is InChI=1S/C22H16ClFN6.C17H14ClFN2/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)19-15(13-4-2-5-14(24)8-13)9-16-17(23)6-3-7-18(16)30-19;1-10(20)17-13(11-4-2-5-12(19)8-11)9-14-15(18)6-3-7-16(14)21-17/h2-12H,1H3,(H2,25,26,27,28,29);2-10H,20H2,1H3/t12-;10-/m00/s1.
What are the key properties of (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine?
(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine has a molecular weight of 719.63 g/mol, XLogP of 10.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 157343665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).