5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile

C20H22FN7O — CID 165381037

IUPAC5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile
SMILESCOc1ncc(C(C)(C)N)c2cc(Nc3cnc(C#N)c(C(C)(C)F)n3)ncc12
InChIInChI=1S/C20H22FN7O/c1-19(2,21)17-14(7-22)24-10-16(28-17)27-15-6-11-12(8-25-15)18(29-5)26-9-13(11)20(3,4)23/h6,8-10H,23H2,1-5H3,(H,25,27,28)
InChIKeyQOCJBOXLYBORLY-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.44
Rot. Bonds5

About 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile

5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile (PubChem CID 165381037) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile
PubChem CID165381037
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile
SMILESCOc1ncc(C(C)(C)N)c2cc(Nc3cnc(C#N)c(C(C)(C)F)n3)ncc12
InChIInChI=1S/C20H22FN7O/c1-19(2,21)17-14(7-22)24-10-16(28-17)27-15-6-11-12(8-25-15)18(29-5)26-9-13(11)20(3,4)23/h6,8-10H,23H2,1-5H3,(H,25,27,28)
InChIKeyQOCJBOXLYBORLY-UHFFFAOYSA-N
XLogP3.44
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile (CID 165381037) is 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile is COc1ncc(C(C)(C)N)c2cc(Nc3cnc(C#N)c(C(C)(C)F)n3)ncc12.
What is the InChIKey of 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile?
The InChIKey is QOCJBOXLYBORLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-19(2,21)17-14(7-22)24-10-16(28-17)27-15-6-11-12(8-25-15)18(29-5)26-9-13(11)20(3,4)23/h6,8-10H,23H2,1-5H3,(H,25,27,28).
What are the key properties of 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile?
5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile has a molecular weight of 395.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-aminopropan-2-yl)-8-methoxy-2,7-naphthyridin-3-yl]amino]-3-(2-fluoropropan-2-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 165381037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).