2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide

C22H21FN6O5 — CID 170350761

IUPAC2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide
SMILESCN1CC[C@@](O)(c2cc(-c3ccc(F)c(-c4ncc(NC5COC5)c(C(N)=O)n4)c3)no2)C1=O
InChIInChI=1S/C22H21FN6O5/c1-29-5-4-22(32,21(29)31)17-7-15(28-34-17)11-2-3-14(23)13(6-11)20-25-8-16(18(27-20)19(24)30)26-12-9-33-10-12/h2-3,6-8,12,26,32H,4-5,9-10H2,1H3,(H2,24,30)/t22-/m1/s1
InChIKeyLNBRRFISFQBUDK-JOCHJYFZSA-N
MW468.45 g/mol
LogP0.90
Rot. Bonds6

About 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide

2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide (PubChem CID 170350761) has the molecular formula C22H21FN6O5 and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide
PubChem CID170350761
Molecular FormulaC22H21FN6O5
Molecular Weight468.45 g/mol
Exact Mass468.16
IUPAC Name2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide
SMILESCN1CC[C@@](O)(c2cc(-c3ccc(F)c(-c4ncc(NC5COC5)c(C(N)=O)n4)c3)no2)C1=O
InChIInChI=1S/C22H21FN6O5/c1-29-5-4-22(32,21(29)31)17-7-15(28-34-17)11-2-3-14(23)13(6-11)20-25-8-16(18(27-20)19(24)30)26-12-9-33-10-12/h2-3,6-8,12,26,32H,4-5,9-10H2,1H3,(H2,24,30)/t22-/m1/s1
InChIKeyLNBRRFISFQBUDK-JOCHJYFZSA-N
XLogP0.90
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide (CID 170350761) is 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide is CN1CC[C@@](O)(c2cc(-c3ccc(F)c(-c4ncc(NC5COC5)c(C(N)=O)n4)c3)no2)C1=O.
What is the InChIKey of 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The InChIKey is LNBRRFISFQBUDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21FN6O5/c1-29-5-4-22(32,21(29)31)17-7-15(28-34-17)11-2-3-14(23)13(6-11)20-25-8-16(18(27-20)19(24)30)26-12-9-33-10-12/h2-3,6-8,12,26,32H,4-5,9-10H2,1H3,(H2,24,30)/t22-/m1/s1.
What are the key properties of 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]phenyl]-5-(oxetan-3-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 170350761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).