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

C26H23ClF2N8 — CID 171587013

IUPAC3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine
SMILES[C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3cc(F)c(-c4cnc(N5CCNCC5)nc4)nc23)c1
InChIInChI=1S/C26H23ClF2N8/c1-14(18-10-17(30-3)4-5-19(18)28)35-25-22(27)15(2)34-21-11-20(29)23(36-24(21)25)16-12-32-26(33-13-16)37-8-6-31-7-9-37/h4-5,10-14,31H,6-9H2,1-2H3,(H,34,35)/t14-/m1/s1
InChIKeyXZBYGCKETHHDGX-CQSZACIVSA-N
MW520.98 g/mol
LogP5.46
Rot. Bonds5

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

3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine (PubChem CID 171587013) has the molecular formula C26H23ClF2N8 and a molecular weight of 520.98 g/mol. Its IUPAC name is 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine.

Molecular Properties

Compound Name3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine
PubChem CID171587013
Molecular FormulaC26H23ClF2N8
Molecular Weight520.98 g/mol
Exact Mass520.17
IUPAC Name3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine
SMILES[C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3cc(F)c(-c4cnc(N5CCNCC5)nc4)nc23)c1
InChIInChI=1S/C26H23ClF2N8/c1-14(18-10-17(30-3)4-5-19(18)28)35-25-22(27)15(2)34-21-11-20(29)23(36-24(21)25)16-12-32-26(33-13-16)37-8-6-31-7-9-37/h4-5,10-14,31H,6-9H2,1-2H3,(H,34,35)/t14-/m1/s1
InChIKeyXZBYGCKETHHDGX-CQSZACIVSA-N
XLogP5.46
TPSA83.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine?
The IUPAC name of 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine (CID 171587013) is 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine.
What is the SMILES notation for 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine?
The canonical SMILES for 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine is [C-]#[N+]c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3cc(F)c(-c4cnc(N5CCNCC5)nc4)nc23)c1.
What is the InChIKey of 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine?
The InChIKey is XZBYGCKETHHDGX-CQSZACIVSA-N. The full InChI is InChI=1S/C26H23ClF2N8/c1-14(18-10-17(30-3)4-5-19(18)28)35-25-22(27)15(2)34-21-11-20(29)23(36-24(21)25)16-12-32-26(33-13-16)37-8-6-31-7-9-37/h4-5,10-14,31H,6-9H2,1-2H3,(H,34,35)/t14-/m1/s1.
What are the key properties of 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine?
3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine has a molecular weight of 520.98 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-fluoro-N-[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1,5-naphthyridin-4-amine is sourced from PubChem (CID 171587013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).