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

C24H22F2N6O — CID 53372326

IUPACN-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc(Nc2cc(-c3cc(F)ccc3F)nc3ncccc23)ncn1
InChIInChI=1S/C24H22F2N6O/c1-24(2,3)12-22(33)32-21-11-20(28-13-29-21)30-18-10-19(16-9-14(25)6-7-17(16)26)31-23-15(18)5-4-8-27-23/h4-11,13H,12H2,1-3H3,(H2,27,28,29,30,31,32,33)
InChIKeyGKQCZEJMXCOSQE-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.48
Rot. Bonds5

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

N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide (PubChem CID 53372326) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide
PubChem CID53372326
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC NameN-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cc(Nc2cc(-c3cc(F)ccc3F)nc3ncccc23)ncn1
InChIInChI=1S/C24H22F2N6O/c1-24(2,3)12-22(33)32-21-11-20(28-13-29-21)30-18-10-19(16-9-14(25)6-7-17(16)26)31-23-15(18)5-4-8-27-23/h4-11,13H,12H2,1-3H3,(H2,27,28,29,30,31,32,33)
InChIKeyGKQCZEJMXCOSQE-UHFFFAOYSA-N
XLogP5.48
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide (CID 53372326) is N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cc(Nc2cc(-c3cc(F)ccc3F)nc3ncccc23)ncn1.
What is the InChIKey of N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide?
The InChIKey is GKQCZEJMXCOSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-24(2,3)12-22(33)32-21-11-20(28-13-29-21)30-18-10-19(16-9-14(25)6-7-17(16)26)31-23-15(18)5-4-8-27-23/h4-11,13H,12H2,1-3H3,(H2,27,28,29,30,31,32,33).
What are the key properties of N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide?
N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide has a molecular weight of 448.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(2,5-difluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 53372326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).