3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine

C30H24FN7 — CID 44555980

IUPAC3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine
SMILESCC1(F)CC(N)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C30H24FN7/c1-29(31)17-30(32,18-29)21-10-8-20(9-11-21)25-22(19-6-3-2-4-7-19)16-23-24(35-25)12-15-38-27(23)36-37-28(38)26-33-13-5-14-34-26/h2-16H,17-18,32H2,1H3
InChIKeyNLUSSOSMQLPCJI-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.74
Rot. Bonds4

About 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine

3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine (PubChem CID 44555980) has the molecular formula C30H24FN7 and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine
PubChem CID44555980
Molecular FormulaC30H24FN7
Molecular Weight501.57 g/mol
Exact Mass501.21
IUPAC Name3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine
SMILESCC1(F)CC(N)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C30H24FN7/c1-29(31)17-30(32,18-29)21-10-8-20(9-11-21)25-22(19-6-3-2-4-7-19)16-23-24(35-25)12-15-38-27(23)36-37-28(38)26-33-13-5-14-34-26/h2-16H,17-18,32H2,1H3
InChIKeyNLUSSOSMQLPCJI-UHFFFAOYSA-N
XLogP5.74
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine (CID 44555980) is 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine is CC1(F)CC(N)(c2ccc(-c3nc4ccn5c(-c6ncccn6)nnc5c4cc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?
The InChIKey is NLUSSOSMQLPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN7/c1-29(31)17-30(32,18-29)21-10-8-20(9-11-21)25-22(19-6-3-2-4-7-19)16-23-24(35-25)12-15-38-27(23)36-37-28(38)26-33-13-5-14-34-26/h2-16H,17-18,32H2,1H3.
What are the key properties of 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine?
3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine has a molecular weight of 501.57 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-1-[4-(9-phenyl-3-pyrimidin-2-yl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 44555980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).