N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine

C20H22FN7 — CID 66632635

IUPACN-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCCN(C)Cc1nc2cc(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C20H22FN7/c1-4-28(3)9-17-15(7-13-5-6-14(21)8-16(13)27-17)12(2)26-20-18-19(23-10-22-18)24-11-25-20/h5-8,10-12H,4,9H2,1-3H3,(H2,22,23,24,25,26)/t12-/m0/s1
InChIKeyMPDLLYTWCVWXIU-LBPRGKRZSA-N
MW379.44 g/mol
LogP3.66
Rot. Bonds6

About N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 66632635) has the molecular formula C20H22FN7 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID66632635
Molecular FormulaC20H22FN7
Molecular Weight379.44 g/mol
Exact Mass379.19
IUPAC NameN-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCCN(C)Cc1nc2cc(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C20H22FN7/c1-4-28(3)9-17-15(7-13-5-6-14(21)8-16(13)27-17)12(2)26-20-18-19(23-10-22-18)24-11-25-20/h5-8,10-12H,4,9H2,1-3H3,(H2,22,23,24,25,26)/t12-/m0/s1
InChIKeyMPDLLYTWCVWXIU-LBPRGKRZSA-N
XLogP3.66
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 66632635) is N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine is CCN(C)Cc1nc2cc(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12.
What is the InChIKey of N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is MPDLLYTWCVWXIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN7/c1-4-28(3)9-17-15(7-13-5-6-14(21)8-16(13)27-17)12(2)26-20-18-19(23-10-22-18)24-11-25-20/h5-8,10-12H,4,9H2,1-3H3,(H2,22,23,24,25,26)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 379.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 66632635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).