3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide

C15H23FN6O3 — CID 90211982

IUPAC3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide
SMILESNC(N)C(C(=O)Nc1cnccc1OC1COC1)C1NCC(F)CN1
InChIInChI=1S/C15H23FN6O3/c16-8-3-20-14(21-4-8)12(13(17)18)15(23)22-10-5-19-2-1-11(10)25-9-6-24-7-9/h1-2,5,8-9,12-14,20-21H,3-4,6-7,17-18H2,(H,22,23)
InChIKeyHEXMYZADUZBMRI-UHFFFAOYSA-N
MW354.39 g/mol
LogP-1.49
Rot. Bonds6

About 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide

3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide (PubChem CID 90211982) has the molecular formula C15H23FN6O3 and a molecular weight of 354.39 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide
PubChem CID90211982
Molecular FormulaC15H23FN6O3
Molecular Weight354.39 g/mol
Exact Mass354.18
IUPAC Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide
SMILESNC(N)C(C(=O)Nc1cnccc1OC1COC1)C1NCC(F)CN1
InChIInChI=1S/C15H23FN6O3/c16-8-3-20-14(21-4-8)12(13(17)18)15(23)22-10-5-19-2-1-11(10)25-9-6-24-7-9/h1-2,5,8-9,12-14,20-21H,3-4,6-7,17-18H2,(H,22,23)
InChIKeyHEXMYZADUZBMRI-UHFFFAOYSA-N
XLogP-1.49
TPSA136.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2H,3H,4H-pyrido[4,3-b][1,4]oxazin-3-one
CID 141774201
3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90211949
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(oxolan-3-yloxy)-3-pyridinyl]propanamide
CID 90212052
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]propanamide
CID 90212063
2-amino-N-(4-ethoxy-3-pyridinyl)-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90212064
2-amino-6-fluoro-N-[4-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90212164
2-amino-6-fluoro-N-[4-[(3S)-piperidin-3-yl]oxy-3-pyridinyl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90212168
3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
CID 90212253
2-amino-6-fluoro-N-(4-methoxy-3-pyridinyl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90212255
3-amino-N-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382336
3-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382337
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide
CID 90382348

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide (CID 90211982) is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide is NC(N)C(C(=O)Nc1cnccc1OC1COC1)C1NCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide?
The InChIKey is HEXMYZADUZBMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN6O3/c16-8-3-20-14(21-4-8)12(13(17)18)15(23)22-10-5-19-2-1-11(10)25-9-6-24-7-9/h1-2,5,8-9,12-14,20-21H,3-4,6-7,17-18H2,(H,22,23).
What are the key properties of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide?
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide has a molecular weight of 354.39 g/mol, XLogP of -1.49, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-(oxetan-3-yloxy)-3-pyridinyl]propanamide is sourced from PubChem (CID 90211982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).