2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine

C19H18BrClFN3OS — CID 170644407

IUPAC2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine
SMILESN[C@@H]1CCCO[C@H]1c1sc2c(NCc3ccccc3F)cc(Cl)nc2c1Br
InChIInChI=1S/C19H18BrClFN3OS/c20-15-16-18(27-19(15)17-12(23)6-3-7-26-17)13(8-14(21)25-16)24-9-10-4-1-2-5-11(10)22/h1-2,4-5,8,12,17H,3,6-7,9,23H2,(H,24,25)/t12-,17-/m1/s1
InChIKeyABVFPAHKURBKLU-SJKOYZFVSA-N
MW470.80 g/mol
LogP5.64
Rot. Bonds4

About 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine

2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine (PubChem CID 170644407) has the molecular formula C19H18BrClFN3OS and a molecular weight of 470.80 g/mol. Its IUPAC name is 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine
PubChem CID170644407
Molecular FormulaC19H18BrClFN3OS
Molecular Weight470.80 g/mol
Exact Mass469.00
IUPAC Name2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine
SMILESN[C@@H]1CCCO[C@H]1c1sc2c(NCc3ccccc3F)cc(Cl)nc2c1Br
InChIInChI=1S/C19H18BrClFN3OS/c20-15-16-18(27-19(15)17-12(23)6-3-7-26-17)13(8-14(21)25-16)24-9-10-4-1-2-5-11(10)22/h1-2,4-5,8,12,17H,3,6-7,9,23H2,(H,24,25)/t12-,17-/m1/s1
InChIKeyABVFPAHKURBKLU-SJKOYZFVSA-N
XLogP5.64
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine (CID 170644407) is 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine is N[C@@H]1CCCO[C@H]1c1sc2c(NCc3ccccc3F)cc(Cl)nc2c1Br.
What is the InChIKey of 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine?
The InChIKey is ABVFPAHKURBKLU-SJKOYZFVSA-N. The full InChI is InChI=1S/C19H18BrClFN3OS/c20-15-16-18(27-19(15)17-12(23)6-3-7-26-17)13(8-14(21)25-16)24-9-10-4-1-2-5-11(10)22/h1-2,4-5,8,12,17H,3,6-7,9,23H2,(H,24,25)/t12-,17-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine?
2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine has a molecular weight of 470.80 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).