3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C32H63FN8O2 — CID 123226073

IUPAC3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCCCC1NCCC(N2CCN(C3COC3)CC2C)C1NC(=O)C(C(N)N)C1N(CC)CC(F)CN1C(C)CC
InChIInChI=1S/C32H63FN8O2/c1-6-9-10-11-12-26-29(27(13-14-36-26)40-16-15-39(17-23(40)5)25-20-43-21-25)37-31(42)28(30(34)35)32-38(8-3)18-24(33)19-41(32)22(4)7-2/h22-30,32,36H,6-21,34-35H2,1-5H3,(H,37,42)
InChIKeyCTSKKBGKWLMPEE-UHFFFAOYSA-N
MW610.91 g/mol
LogP1.54
Rot. Bonds14

About 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123226073) has the molecular formula C32H63FN8O2 and a molecular weight of 610.91 g/mol. Its IUPAC name is 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID123226073
Molecular FormulaC32H63FN8O2
Molecular Weight610.91 g/mol
Exact Mass610.51
IUPAC Name3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCCCC1NCCC(N2CCN(C3COC3)CC2C)C1NC(=O)C(C(N)N)C1N(CC)CC(F)CN1C(C)CC
InChIInChI=1S/C32H63FN8O2/c1-6-9-10-11-12-26-29(27(13-14-36-26)40-16-15-39(17-23(40)5)25-20-43-21-25)37-31(42)28(30(34)35)32-38(8-3)18-24(33)19-41(32)22(4)7-2/h22-30,32,36H,6-21,34-35H2,1-5H3,(H,37,42)
InChIKeyCTSKKBGKWLMPEE-UHFFFAOYSA-N
XLogP1.54
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.91
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,3-diamino-2-(1,3-diethyl-5-fluoro-1-methyl-1,3-diazinan-1-ium-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123405907
4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide
CID 134321975
3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 144642125
3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 155150789
1-[3-[[3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]-N-(oxetan-3-yl)piperidine-4-carboxamide
CID 156302594
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-methoxyazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302595
3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[4-[5-(oxetan-3-yl)-2,5-diazabicyclo[4.1.0]heptan-2-yl]piperidin-3-yl]propanamide
CID 169884750

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123226073) is 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCCCCC1NCCC(N2CCN(C3COC3)CC2C)C1NC(=O)C(C(N)N)C1N(CC)CC(F)CN1C(C)CC.
What is the InChIKey of 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is CTSKKBGKWLMPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63FN8O2/c1-6-9-10-11-12-26-29(27(13-14-36-26)40-16-15-39(17-23(40)5)25-20-43-21-25)37-31(42)28(30(34)35)32-38(8-3)18-24(33)19-41(32)22(4)7-2/h22-30,32,36H,6-21,34-35H2,1-5H3,(H,37,42).
What are the key properties of 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 610.91 g/mol, XLogP of 1.54, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-butan-2-yl-3-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[2-hexyl-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123226073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).