4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

C21H15ClFN7 — CID 118729948

IUPAC4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(Cl)c1-c1ccccn1
InChIInChI=1S/C21H15ClFN7/c1-11(29-21-14(9-24)20(25)27-10-28-21)19-17(16-4-2-3-7-26-16)18(22)13-8-12(23)5-6-15(13)30-19/h2-8,10-11H,1H3,(H3,25,27,28,29)
InChIKeyMAOHFSJHSQPOIG-UHFFFAOYSA-N
MW419.85 g/mol
LogP4.51
Rot. Bonds4

About 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118729948) has the molecular formula C21H15ClFN7 and a molecular weight of 419.85 g/mol. Its IUPAC name is 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID118729948
Molecular FormulaC21H15ClFN7
Molecular Weight419.85 g/mol
Exact Mass419.11
IUPAC Name4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(Cl)c1-c1ccccn1
InChIInChI=1S/C21H15ClFN7/c1-11(29-21-14(9-24)20(25)27-10-28-21)19-17(16-4-2-3-7-26-16)18(22)13-8-12(23)5-6-15(13)30-19/h2-8,10-11H,1H3,(H3,25,27,28,29)
InChIKeyMAOHFSJHSQPOIG-UHFFFAOYSA-N
XLogP4.51
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (CID 118729948) is 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(Cl)c1-c1ccccn1.
What is the InChIKey of 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is MAOHFSJHSQPOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN7/c1-11(29-21-14(9-24)20(25)27-10-28-21)19-17(16-4-2-3-7-26-16)18(22)13-8-12(23)5-6-15(13)30-19/h2-8,10-11H,1H3,(H3,25,27,28,29).
What are the key properties of 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 419.85 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(4-chloro-6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118729948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).