5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine

C18H22FN7O — CID 118876458

IUPAC5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C[C@@H]1F
InChIInChI=1S/C18H22FN7O/c1-10-6-25(8-14(10)19)18-23-15(11-4-21-17(20)22-5-11)3-16(24-18)26-7-13-2-12(26)9-27-13/h3-5,10,12-14H,2,6-9H2,1H3,(H2,20,21,22)/t10-,12+,13+,14+/m1/s1
InChIKeyUMADEYAWCJYYKM-SAXRGWBVSA-N
MW371.42 g/mol
LogP1.29
Rot. Bonds3

About 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118876458) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118876458
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Name5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C[C@@H]1F
InChIInChI=1S/C18H22FN7O/c1-10-6-25(8-14(10)19)18-23-15(11-4-21-17(20)22-5-11)3-16(24-18)26-7-13-2-12(26)9-27-13/h3-5,10,12-14H,2,6-9H2,1H3,(H2,20,21,22)/t10-,12+,13+,14+/m1/s1
InChIKeyUMADEYAWCJYYKM-SAXRGWBVSA-N
XLogP1.29
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 118876458) is 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine is C[C@@H]1CN(c2nc(-c3cnc(N)nc3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C[C@@H]1F.
What is the InChIKey of 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is UMADEYAWCJYYKM-SAXRGWBVSA-N. The full InChI is InChI=1S/C18H22FN7O/c1-10-6-25(8-14(10)19)18-23-15(11-4-21-17(20)22-5-11)3-16(24-18)26-7-13-2-12(26)9-27-13/h3-5,10,12-14H,2,6-9H2,1H3,(H2,20,21,22)/t10-,12+,13+,14+/m1/s1.
What are the key properties of 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 371.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118876458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).