3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide

C23H21F2N7O — CID 53372327

IUPAC3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide
SMILESCC(C)(N)CC(=O)Nc1cc(Nc2cc(-c3cc(F)ccc3F)nc3ncccc23)ncn1
InChIInChI=1S/C23H21F2N7O/c1-23(2,26)11-21(33)32-20-10-19(28-12-29-20)30-17-9-18(15-8-13(24)5-6-16(15)25)31-22-14(17)4-3-7-27-22/h3-10,12H,11,26H2,1-2H3,(H2,27,28,29,30,31,32,33)
InChIKeyIZLGXRKBIYZZPK-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.17
Rot. Bonds6

About 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide

3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide (PubChem CID 53372327) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide
PubChem CID53372327
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide
SMILESCC(C)(N)CC(=O)Nc1cc(Nc2cc(-c3cc(F)ccc3F)nc3ncccc23)ncn1
InChIInChI=1S/C23H21F2N7O/c1-23(2,26)11-21(33)32-20-10-19(28-12-29-20)30-17-9-18(15-8-13(24)5-6-16(15)25)31-22-14(17)4-3-7-27-22/h3-10,12H,11,26H2,1-2H3,(H2,27,28,29,30,31,32,33)
InChIKeyIZLGXRKBIYZZPK-UHFFFAOYSA-N
XLogP4.17
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide (CID 53372327) is 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide is CC(C)(N)CC(=O)Nc1cc(Nc2cc(-c3cc(F)ccc3F)nc3ncccc23)ncn1.
What is the InChIKey of 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide?
The InChIKey is IZLGXRKBIYZZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c1-23(2,26)11-21(33)32-20-10-19(28-12-29-20)30-17-9-18(15-8-13(24)5-6-16(15)25)31-22-14(17)4-3-7-27-22/h3-10,12H,11,26H2,1-2H3,(H2,27,28,29,30,31,32,33).
What are the key properties of 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide?
3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide has a molecular weight of 449.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3-methylbutanamide is sourced from PubChem (CID 53372327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).