2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine

C22H23F2N5O2 — CID 169200639

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine
SMILESCOc1ccc(-c2cnc(F)c(Nc3ccnc(N4C[C@@H](C)O[C@@H](C)C4)n3)c2)c(F)c1
InChIInChI=1S/C22H23F2N5O2/c1-13-11-29(12-14(2)31-13)22-25-7-6-20(28-22)27-19-8-15(10-26-21(19)24)17-5-4-16(30-3)9-18(17)23/h4-10,13-14H,11-12H2,1-3H3,(H,25,27,28)/t13-,14+
InChIKeyLBXOLUWKLKWZGB-OKILXGFUSA-N
MW427.46 g/mol
LogP4.18
Rot. Bonds5

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine (PubChem CID 169200639) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine
PubChem CID169200639
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine
SMILESCOc1ccc(-c2cnc(F)c(Nc3ccnc(N4C[C@@H](C)O[C@@H](C)C4)n3)c2)c(F)c1
InChIInChI=1S/C22H23F2N5O2/c1-13-11-29(12-14(2)31-13)22-25-7-6-20(28-22)27-19-8-15(10-26-21(19)24)17-5-4-16(30-3)9-18(17)23/h4-10,13-14H,11-12H2,1-3H3,(H,25,27,28)/t13-,14+
InChIKeyLBXOLUWKLKWZGB-OKILXGFUSA-N
XLogP4.18
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine (CID 169200639) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine is COc1ccc(-c2cnc(F)c(Nc3ccnc(N4C[C@@H](C)O[C@@H](C)C4)n3)c2)c(F)c1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine?
The InChIKey is LBXOLUWKLKWZGB-OKILXGFUSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-13-11-29(12-14(2)31-13)22-25-7-6-20(28-22)27-19-8-15(10-26-21(19)24)17-5-4-16(30-3)9-18(17)23/h4-10,13-14H,11-12H2,1-3H3,(H,25,27,28)/t13-,14+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 427.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 169200639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).