5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one

C21H22FN9O — CID 24987678

IUPAC5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one
SMILESCN1CCN(c2ccc(Nc3nc(N)n(-c4nccc5[nH]c(=O)ccc45)n3)cc2F)CC1
InChIInChI=1S/C21H22FN9O/c1-29-8-10-30(11-9-29)17-4-2-13(12-15(17)22)25-21-27-20(23)31(28-21)19-14-3-5-18(32)26-16(14)6-7-24-19/h2-7,12H,8-11H2,1H3,(H,26,32)(H3,23,25,27,28)
InChIKeyWRNCAVRGODWFJQ-UHFFFAOYSA-N
MW435.47 g/mol
LogP1.72
Rot. Bonds4

About 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one

5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one (PubChem CID 24987678) has the molecular formula C21H22FN9O and a molecular weight of 435.47 g/mol. Its IUPAC name is 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one
PubChem CID24987678
Molecular FormulaC21H22FN9O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one
SMILESCN1CCN(c2ccc(Nc3nc(N)n(-c4nccc5[nH]c(=O)ccc45)n3)cc2F)CC1
InChIInChI=1S/C21H22FN9O/c1-29-8-10-30(11-9-29)17-4-2-13(12-15(17)22)25-21-27-20(23)31(28-21)19-14-3-5-18(32)26-16(14)6-7-24-19/h2-7,12H,8-11H2,1H3,(H,26,32)(H3,23,25,27,28)
InChIKeyWRNCAVRGODWFJQ-UHFFFAOYSA-N
XLogP1.72
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one?
The IUPAC name of 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one (CID 24987678) is 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one.
What is the SMILES notation for 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one?
The canonical SMILES for 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one is CN1CCN(c2ccc(Nc3nc(N)n(-c4nccc5[nH]c(=O)ccc45)n3)cc2F)CC1.
What is the InChIKey of 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one?
The InChIKey is WRNCAVRGODWFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN9O/c1-29-8-10-30(11-9-29)17-4-2-13(12-15(17)22)25-21-27-20(23)31(28-21)19-14-3-5-18(32)26-16(14)6-7-24-19/h2-7,12H,8-11H2,1H3,(H,26,32)(H3,23,25,27,28).
What are the key properties of 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one?
5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one has a molecular weight of 435.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]-1H-1,6-naphthyridin-2-one is sourced from PubChem (CID 24987678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).