(4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine

C17H20ClF2N5O — CID 71008820

IUPAC(4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine
SMILESCn1cc(Cl)c(CNc2ccc(F)c([C@@]3(C)N=C(N)OC[C@]3(C)F)c2)n1
InChIInChI=1S/C17H20ClF2N5O/c1-16(20)9-26-15(21)23-17(16,2)11-6-10(4-5-13(11)19)22-7-14-12(18)8-25(3)24-14/h4-6,8,22H,7,9H2,1-3H3,(H2,21,23)/t16-,17+/m0/s1
InChIKeyZARKIASBDLSZMI-DLBZAZTESA-N
MW383.83 g/mol
LogP3.11
Rot. Bonds4

About (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine

(4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine (PubChem CID 71008820) has the molecular formula C17H20ClF2N5O and a molecular weight of 383.83 g/mol. Its IUPAC name is (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine
PubChem CID71008820
Molecular FormulaC17H20ClF2N5O
Molecular Weight383.83 g/mol
Exact Mass383.13
IUPAC Name(4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine
SMILESCn1cc(Cl)c(CNc2ccc(F)c([C@@]3(C)N=C(N)OC[C@]3(C)F)c2)n1
InChIInChI=1S/C17H20ClF2N5O/c1-16(20)9-26-15(21)23-17(16,2)11-6-10(4-5-13(11)19)22-7-14-12(18)8-25(3)24-14/h4-6,8,22H,7,9H2,1-3H3,(H2,21,23)/t16-,17+/m0/s1
InChIKeyZARKIASBDLSZMI-DLBZAZTESA-N
XLogP3.11
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine?
The IUPAC name of (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine (CID 71008820) is (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine is Cn1cc(Cl)c(CNc2ccc(F)c([C@@]3(C)N=C(N)OC[C@]3(C)F)c2)n1.
What is the InChIKey of (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine?
The InChIKey is ZARKIASBDLSZMI-DLBZAZTESA-N. The full InChI is InChI=1S/C17H20ClF2N5O/c1-16(20)9-26-15(21)23-17(16,2)11-6-10(4-5-13(11)19)22-7-14-12(18)8-25(3)24-14/h4-6,8,22H,7,9H2,1-3H3,(H2,21,23)/t16-,17+/m0/s1.
What are the key properties of (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine?
(4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine has a molecular weight of 383.83 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[5-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-2-fluorophenyl]-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 71008820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).