N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide

C13H19F3N6O2 — CID 137381123

IUPACN-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc(N)c2N)C1
InChIInChI=1S/C13H19F3N6O2/c1-6(13(14,15)16)24-12-20-10(18)9(17)11(21-12)22-4-3-8(5-22)19-7(2)23/h6,8H,3-5,17H2,1-2H3,(H,19,23)(H2,18,20,21)/t6-,8-/m0/s1
InChIKeyIHUWIMJLMMXLEM-XPUUQOCRSA-N
MW348.33 g/mol
LogP0.69
Rot. Bonds4

About N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 137381123) has the molecular formula C13H19F3N6O2 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID137381123
Molecular FormulaC13H19F3N6O2
Molecular Weight348.33 g/mol
Exact Mass348.15
IUPAC NameN-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc(N)c2N)C1
InChIInChI=1S/C13H19F3N6O2/c1-6(13(14,15)16)24-12-20-10(18)9(17)11(21-12)22-4-3-8(5-22)19-7(2)23/h6,8H,3-5,17H2,1-2H3,(H,19,23)(H2,18,20,21)/t6-,8-/m0/s1
InChIKeyIHUWIMJLMMXLEM-XPUUQOCRSA-N
XLogP0.69
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide (CID 137381123) is N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc(N)c2N)C1.
What is the InChIKey of N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is IHUWIMJLMMXLEM-XPUUQOCRSA-N. The full InChI is InChI=1S/C13H19F3N6O2/c1-6(13(14,15)16)24-12-20-10(18)9(17)11(21-12)22-4-3-8(5-22)19-7(2)23/h6,8H,3-5,17H2,1-2H3,(H,19,23)(H2,18,20,21)/t6-,8-/m0/s1.
What are the key properties of N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 348.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5,6-diamino-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 137381123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).