3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide

C22H37FN8O2 — CID 90212149

IUPAC3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide
SMILESCN1CC[C@@H](OC2CCN(c3ccncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1
InChIInChI=1S/C22H37FN8O2/c1-30-7-3-16(13-30)33-15-4-8-31(9-5-15)18-2-6-26-12-17(18)29-22(32)19(20(24)25)21-27-10-14(23)11-28-21/h2,6,12,14-16,19-21,27-28H,3-5,7-11,13,24-25H2,1H3,(H,29,32)/t14?,16-,19?,21?/m1/s1
InChIKeyPQXQXJCQQOLMEC-WOQYCPHBSA-N
MW464.59 g/mol
LogP-0.57
Rot. Bonds7

About 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide

3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide (PubChem CID 90212149) has the molecular formula C22H37FN8O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide
PubChem CID90212149
Molecular FormulaC22H37FN8O2
Molecular Weight464.59 g/mol
Exact Mass464.30
IUPAC Name3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide
SMILESCN1CC[C@@H](OC2CCN(c3ccncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1
InChIInChI=1S/C22H37FN8O2/c1-30-7-3-16(13-30)33-15-4-8-31(9-5-15)18-2-6-26-12-17(18)29-22(32)19(20(24)25)21-27-10-14(23)11-28-21/h2,6,12,14-16,19-21,27-28H,3-5,7-11,13,24-25H2,1H3,(H,29,32)/t14?,16-,19?,21?/m1/s1
InChIKeyPQXQXJCQQOLMEC-WOQYCPHBSA-N
XLogP-0.57
TPSA133.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide?
The IUPAC name of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide (CID 90212149) is 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide is CN1CC[C@@H](OC2CCN(c3ccncc3NC(=O)C(C(N)N)C3NCC(F)CN3)CC2)C1.
What is the InChIKey of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide?
The InChIKey is PQXQXJCQQOLMEC-WOQYCPHBSA-N. The full InChI is InChI=1S/C22H37FN8O2/c1-30-7-3-16(13-30)33-15-4-8-31(9-5-15)18-2-6-26-12-17(18)29-22(32)19(20(24)25)21-27-10-14(23)11-28-21/h2,6,12,14-16,19-21,27-28H,3-5,7-11,13,24-25H2,1H3,(H,29,32)/t14?,16-,19?,21?/m1/s1.
What are the key properties of 3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide?
3,3-diamino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 464.59 g/mol, XLogP of -0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 9 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-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90212149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).