3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine

C23H21ClF2N5OP — CID 170444845

IUPAC3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine
SMILESCc1nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc2c(N[C@H](C)c2ccccc2F)c1Cl
InChIInChI=1S/C23H21ClF2N5OP/c1-12(15-7-5-6-8-16(15)25)30-22-19(24)13(2)29-18-9-17(26)20(31-21(18)22)14-10-27-23(28-11-14)33(3,4)32/h5-12H,1-4H3,(H,29,30)/t12-/m1/s1
InChIKeyBHWKYVNLOFBQTL-GFCCVEGCSA-N
MW487.88 g/mol
LogP5.75
Rot. Bonds5

About 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine

3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine (PubChem CID 170444845) has the molecular formula C23H21ClF2N5OP and a molecular weight of 487.88 g/mol. Its IUPAC name is 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine.

Molecular Properties

Compound Name3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine
PubChem CID170444845
Molecular FormulaC23H21ClF2N5OP
Molecular Weight487.88 g/mol
Exact Mass487.11
IUPAC Name3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine
SMILESCc1nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc2c(N[C@H](C)c2ccccc2F)c1Cl
InChIInChI=1S/C23H21ClF2N5OP/c1-12(15-7-5-6-8-16(15)25)30-22-19(24)13(2)29-18-9-17(26)20(31-21(18)22)14-10-27-23(28-11-14)33(3,4)32/h5-12H,1-4H3,(H,29,30)/t12-/m1/s1
InChIKeyBHWKYVNLOFBQTL-GFCCVEGCSA-N
XLogP5.75
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine?
The IUPAC name of 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine (CID 170444845) is 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine.
What is the SMILES notation for 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine?
The canonical SMILES for 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine is Cc1nc2cc(F)c(-c3cnc(P(C)(C)=O)nc3)nc2c(N[C@H](C)c2ccccc2F)c1Cl.
What is the InChIKey of 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine?
The InChIKey is BHWKYVNLOFBQTL-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H21ClF2N5OP/c1-12(15-7-5-6-8-16(15)25)30-22-19(24)13(2)29-18-9-17(26)20(31-21(18)22)14-10-27-23(28-11-14)33(3,4)32/h5-12H,1-4H3,(H,29,30)/t12-/m1/s1.
What are the key properties of 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine?
3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine has a molecular weight of 487.88 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine is sourced from PubChem (CID 170444845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).