2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine

C23H23FN6S — CID 156719464

IUPAC2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine
SMILESNc1cc2nc(SC3CCC(Nc4ccc(-n5cccn5)cc4F)CC3)ccc2cn1
InChIInChI=1S/C23H23FN6S/c24-19-12-17(30-11-1-10-27-30)5-8-20(19)28-16-3-6-18(7-4-16)31-23-9-2-15-14-26-22(25)13-21(15)29-23/h1-2,5,8-14,16,18,28H,3-4,6-7H2,(H2,25,26)
InChIKeySHHIETJYWFQWPV-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.05
Rot. Bonds5

About 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine

2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine (PubChem CID 156719464) has the molecular formula C23H23FN6S and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine
PubChem CID156719464
Molecular FormulaC23H23FN6S
Molecular Weight434.54 g/mol
Exact Mass434.17
IUPAC Name2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine
SMILESNc1cc2nc(SC3CCC(Nc4ccc(-n5cccn5)cc4F)CC3)ccc2cn1
InChIInChI=1S/C23H23FN6S/c24-19-12-17(30-11-1-10-27-30)5-8-20(19)28-16-3-6-18(7-4-16)31-23-9-2-15-14-26-22(25)13-21(15)29-23/h1-2,5,8-14,16,18,28H,3-4,6-7H2,(H2,25,26)
InChIKeySHHIETJYWFQWPV-UHFFFAOYSA-N
XLogP5.05
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine?
The IUPAC name of 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine (CID 156719464) is 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine.
What is the SMILES notation for 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine?
The canonical SMILES for 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine is Nc1cc2nc(SC3CCC(Nc4ccc(-n5cccn5)cc4F)CC3)ccc2cn1.
What is the InChIKey of 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine?
The InChIKey is SHHIETJYWFQWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6S/c24-19-12-17(30-11-1-10-27-30)5-8-20(19)28-16-3-6-18(7-4-16)31-23-9-2-15-14-26-22(25)13-21(15)29-23/h1-2,5,8-14,16,18,28H,3-4,6-7H2,(H2,25,26).
What are the key properties of 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine?
2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine has a molecular weight of 434.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-pyrazol-1-ylanilino)cyclohexyl]sulfanyl-1,6-naphthyridin-7-amine is sourced from PubChem (CID 156719464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).