2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine

C18H18BrClN4OS — CID 170644028

IUPAC2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCCO[C@@H]1c1sc2c(NCc3ccncc3)cc(Cl)nc2c1Br
InChIInChI=1S/C18H18BrClN4OS/c19-14-15-17(26-18(14)16-11(21)2-1-7-25-16)12(8-13(20)24-15)23-9-10-3-5-22-6-4-10/h3-6,8,11,16H,1-2,7,9,21H2,(H,23,24)/t11-,16-/m0/s1
InChIKeyPADPNLOGCRBAAO-ZBEGNZNMSA-N
MW453.79 g/mol
LogP4.90
Rot. Bonds4

About 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine

2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine (PubChem CID 170644028) has the molecular formula C18H18BrClN4OS and a molecular weight of 453.79 g/mol. Its IUPAC name is 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound Name2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine
PubChem CID170644028
Molecular FormulaC18H18BrClN4OS
Molecular Weight453.79 g/mol
Exact Mass452.01
IUPAC Name2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine
SMILESN[C@H]1CCCO[C@@H]1c1sc2c(NCc3ccncc3)cc(Cl)nc2c1Br
InChIInChI=1S/C18H18BrClN4OS/c19-14-15-17(26-18(14)16-11(21)2-1-7-25-16)12(8-13(20)24-15)23-9-10-3-5-22-6-4-10/h3-6,8,11,16H,1-2,7,9,21H2,(H,23,24)/t11-,16-/m0/s1
InChIKeyPADPNLOGCRBAAO-ZBEGNZNMSA-N
XLogP4.90
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.79
LogP ≤ 54.90
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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Related Compounds

2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644716
2-[(2R,3R)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-[(2-fluorophenyl)methyl]thieno[3,2-b]pyridin-7-amine
CID 170644407
N-benzyl-3-bromo-5-chloro-2-[(2R)-oxan-2-yl]thieno[3,2-b]pyridin-7-amine
CID 170644152
2-[(1R,2R)-2-aminocyclopentyl]-N-benzyl-3-bromo-5-chlorothieno[3,2-b]pyridin-7-amine
CID 170644439
2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644658
2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644022
2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644709
N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane
CID 170644363
2-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644885
2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
CID 175971983
4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid
CID 175971894
2-[(1R,2R)-2-aminocyclohexyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643905

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The IUPAC name of 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine (CID 170644028) is 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine is N[C@H]1CCCO[C@@H]1c1sc2c(NCc3ccncc3)cc(Cl)nc2c1Br.
What is the InChIKey of 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine?
The InChIKey is PADPNLOGCRBAAO-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H18BrClN4OS/c19-14-15-17(26-18(14)16-11(21)2-1-7-25-16)12(8-13(20)24-15)23-9-10-3-5-22-6-4-10/h3-6,8,11,16H,1-2,7,9,21H2,(H,23,24)/t11-,16-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine?
2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine has a molecular weight of 453.79 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-aminooxan-2-yl]-3-bromo-5-chloro-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 170644028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).