2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile

C21H17FN8 — CID 142747447

IUPAC2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccn1
InChIInChI=1S/C21H17FN8/c1-11(27-20-14(10-23)19(24)29-21(25)30-20)13-9-12-5-4-6-15(22)17(12)28-18(13)16-7-2-3-8-26-16/h2-9,11H,1H3,(H5,24,25,27,29,30)
InChIKeyILJLJIZUNUGEMK-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.44
Rot. Bonds4

About 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 142747447) has the molecular formula C21H17FN8 and a molecular weight of 400.42 g/mol. Its IUPAC name is 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID142747447
Molecular FormulaC21H17FN8
Molecular Weight400.42 g/mol
Exact Mass400.16
IUPAC Name2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccn1
InChIInChI=1S/C21H17FN8/c1-11(27-20-14(10-23)19(24)29-21(25)30-20)13-9-12-5-4-6-15(22)17(12)28-18(13)16-7-2-3-8-26-16/h2-9,11H,1H3,(H5,24,25,27,29,30)
InChIKeyILJLJIZUNUGEMK-UHFFFAOYSA-N
XLogP3.44
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 142747447) is 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(F)c2nc1-c1ccccn1.
What is the InChIKey of 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is ILJLJIZUNUGEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8/c1-11(27-20-14(10-23)19(24)29-21(25)30-20)13-9-12-5-4-6-15(22)17(12)28-18(13)16-7-2-3-8-26-16/h2-9,11H,1H3,(H5,24,25,27,29,30).
What are the key properties of 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-(8-fluoro-2-pyridin-2-ylquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142747447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).