2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide

C21H22FN7O2 — CID 123417012

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
SMILESCC(C)OCc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(N)=O
InChIInChI=1S/C21H22FN7O2/c1-10(2)31-8-15-17(20(25)30)13-6-12(22)4-5-16(13)29-18(15)11(3)28-21-14(7-23)19(24)26-9-27-21/h4-6,9-11H,8H2,1-3H3,(H2,25,30)(H3,24,26,27,28)
InChIKeyLZUCCGCCCYVJQI-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.81
Rot. Bonds7

About 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide (PubChem CID 123417012) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
PubChem CID123417012
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
SMILESCC(C)OCc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(N)=O
InChIInChI=1S/C21H22FN7O2/c1-10(2)31-8-15-17(20(25)30)13-6-12(22)4-5-16(13)29-18(15)11(3)28-21-14(7-23)19(24)26-9-27-21/h4-6,9-11H,8H2,1-3H3,(H2,25,30)(H3,24,26,27,28)
InChIKeyLZUCCGCCCYVJQI-UHFFFAOYSA-N
XLogP2.81
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide (CID 123417012) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide is CC(C)OCc1c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc2c1C(N)=O.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide?
The InChIKey is LZUCCGCCCYVJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-10(2)31-8-15-17(20(25)30)13-6-12(22)4-5-16(13)29-18(15)11(3)28-21-14(7-23)19(24)26-9-27-21/h4-6,9-11H,8H2,1-3H3,(H2,25,30)(H3,24,26,27,28).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide is sourced from PubChem (CID 123417012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).