3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol

C20H21FN6O2S — CID 52934713

IUPAC3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol
SMILESCc1c(F)ccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(SCC(O)CO)nc12
InChIInChI=1S/C20H21FN6O2S/c1-10-15(21)4-3-12-5-14(20(27-16(10)12)30-7-13(29)6-28)11(2)26-19-17-18(23-8-22-17)24-9-25-19/h3-5,8-9,11,13,28-29H,6-7H2,1-2H3,(H2,22,23,24,25,26)/t11-,13?/m0/s1
InChIKeyNAAGUFXDXUXSAM-AMGKYWFPSA-N
MW428.49 g/mol
LogP2.97
Rot. Bonds7

About 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol

3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol (PubChem CID 52934713) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol
PubChem CID52934713
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol
SMILESCc1c(F)ccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(SCC(O)CO)nc12
InChIInChI=1S/C20H21FN6O2S/c1-10-15(21)4-3-12-5-14(20(27-16(10)12)30-7-13(29)6-28)11(2)26-19-17-18(23-8-22-17)24-9-25-19/h3-5,8-9,11,13,28-29H,6-7H2,1-2H3,(H2,22,23,24,25,26)/t11-,13?/m0/s1
InChIKeyNAAGUFXDXUXSAM-AMGKYWFPSA-N
XLogP2.97
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol (CID 52934713) is 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol is Cc1c(F)ccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(SCC(O)CO)nc12.
What is the InChIKey of 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol?
The InChIKey is NAAGUFXDXUXSAM-AMGKYWFPSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c1-10-15(21)4-3-12-5-14(20(27-16(10)12)30-7-13(29)6-28)11(2)26-19-17-18(23-8-22-17)24-9-25-19/h3-5,8-9,11,13,28-29H,6-7H2,1-2H3,(H2,22,23,24,25,26)/t11-,13?/m0/s1.
What are the key properties of 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol?
3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol has a molecular weight of 428.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 52934713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).