(3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol

C12H15BrN4O2 — CID 171778115

IUPAC(3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol
SMILESCN1C[C@@H](O)C[C@@H](Nc2nc3nc(Br)ccc3o2)C1
InChIInChI=1S/C12H15BrN4O2/c1-17-5-7(4-8(18)6-17)14-12-16-11-9(19-12)2-3-10(13)15-11/h2-3,7-8,18H,4-6H2,1H3,(H,14,15,16)/t7-,8+/m1/s1
InChIKeyFICRDCDHBTYPBU-SFYZADRCSA-N
MW327.18 g/mol
LogP1.46
Rot. Bonds2

About (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol

(3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol (PubChem CID 171778115) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol
PubChem CID171778115
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name(3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol
SMILESCN1C[C@@H](O)C[C@@H](Nc2nc3nc(Br)ccc3o2)C1
InChIInChI=1S/C12H15BrN4O2/c1-17-5-7(4-8(18)6-17)14-12-16-11-9(19-12)2-3-10(13)15-11/h2-3,7-8,18H,4-6H2,1H3,(H,14,15,16)/t7-,8+/m1/s1
InChIKeyFICRDCDHBTYPBU-SFYZADRCSA-N
XLogP1.46
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol?
The IUPAC name of (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol (CID 171778115) is (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol.
What is the SMILES notation for (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol?
The canonical SMILES for (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol is CN1C[C@@H](O)C[C@@H](Nc2nc3nc(Br)ccc3o2)C1.
What is the InChIKey of (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol?
The InChIKey is FICRDCDHBTYPBU-SFYZADRCSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-17-5-7(4-8(18)6-17)14-12-16-11-9(19-12)2-3-10(13)15-11/h2-3,7-8,18H,4-6H2,1H3,(H,14,15,16)/t7-,8+/m1/s1.
What are the key properties of (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol?
(3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol has a molecular weight of 327.18 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(5-bromo-[1,3]oxazolo[4,5-b]pyridin-2-yl)amino]-1-methylpiperidin-3-ol is sourced from PubChem (CID 171778115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).