N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine

C23H25FN8S — CID 166940492

IUPACN-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine
SMILESCN1CCC(N(S)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)C(N)C1
InChIInChI=1S/C23H25FN8S/c1-30-10-7-21(18(25)14-30)32(33)23-6-3-15-13-26-22(12-20(15)29-23)28-19-5-4-16(11-17(19)24)31-9-2-8-27-31/h2-6,8-9,11-13,18,21,33H,7,10,14,25H2,1H3,(H,26,28)
InChIKeyMFUUVAAZMAQCLN-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.38
Rot. Bonds5

About N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine

N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine (PubChem CID 166940492) has the molecular formula C23H25FN8S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine
PubChem CID166940492
Molecular FormulaC23H25FN8S
Molecular Weight464.57 g/mol
Exact Mass464.19
IUPAC NameN-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine
SMILESCN1CCC(N(S)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)C(N)C1
InChIInChI=1S/C23H25FN8S/c1-30-10-7-21(18(25)14-30)32(33)23-6-3-15-13-26-22(12-20(15)29-23)28-19-5-4-16(11-17(19)24)31-9-2-8-27-31/h2-6,8-9,11-13,18,21,33H,7,10,14,25H2,1H3,(H,26,28)
InChIKeyMFUUVAAZMAQCLN-UHFFFAOYSA-N
XLogP3.38
TPSA88.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine?
The IUPAC name of N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine (CID 166940492) is N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine.
What is the SMILES notation for N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine?
The canonical SMILES for N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine is CN1CCC(N(S)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)C(N)C1.
What is the InChIKey of N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine?
The InChIKey is MFUUVAAZMAQCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8S/c1-30-10-7-21(18(25)14-30)32(33)23-6-3-15-13-26-22(12-20(15)29-23)28-19-5-4-16(11-17(19)24)31-9-2-8-27-31/h2-6,8-9,11-13,18,21,33H,7,10,14,25H2,1H3,(H,26,28).
What are the key properties of N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine?
N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine has a molecular weight of 464.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1-methylpiperidin-4-yl)-N-[7-(2-fluoro-4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-yl]thiohydroxylamine is sourced from PubChem (CID 166940492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).