6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid

C17H18BrClN4O3S2 — CID 175971944

IUPAC6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid
SMILESN[C@H]1COCC[C@@H]1c1sc2c(NCc3cccs3)nc(Cl)nc2c1Br.O=CO
InChIInChI=1S/C16H16BrClN4OS2.CH2O2/c17-11-12-14(25-13(11)9-3-4-23-7-10(9)19)15(22-16(18)21-12)20-6-8-2-1-5-24-8;2-1-3/h1-2,5,9-10H,3-4,6-7,19H2,(H,20,21,22);1H,(H,2,3)/t9-,10-;/m0./s1
InChIKeySQESWWGRNOVDME-IYPAPVHQSA-N
MW505.85 g/mol
LogP4.31
Rot. Bonds4

About 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid

6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid (PubChem CID 175971944) has the molecular formula C17H18BrClN4O3S2 and a molecular weight of 505.85 g/mol. Its IUPAC name is 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid.

Molecular Properties

Compound Name6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid
PubChem CID175971944
Molecular FormulaC17H18BrClN4O3S2
Molecular Weight505.85 g/mol
Exact Mass503.97
IUPAC Name6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid
SMILESN[C@H]1COCC[C@@H]1c1sc2c(NCc3cccs3)nc(Cl)nc2c1Br.O=CO
InChIInChI=1S/C16H16BrClN4OS2.CH2O2/c17-11-12-14(25-13(11)9-3-4-23-7-10(9)19)15(22-16(18)21-12)20-6-8-2-1-5-24-8;2-1-3/h1-2,5,9-10H,3-4,6-7,19H2,(H,20,21,22);1H,(H,2,3)/t9-,10-;/m0./s1
InChIKeySQESWWGRNOVDME-IYPAPVHQSA-N
XLogP4.31
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.85
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid with MolForge

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Related Compounds

2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644709
2-[(3R,4S)-3-aminooxan-4-yl]-5-chloro-3-ethenyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175971942
6-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 175971929
7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170644549
6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170644224
6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2,7-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170643685
2-[(1R,2R)-2-amino-5,5-dimethylcyclohexyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175971932
2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644658
2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644087
2-[(1R,2R)-2-aminocyclohexyl]-5-chloro-3-prop-1-ynyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;formic acid
CID 175972039
6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 175971966
2-[(4S,5S)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
CID 175971917

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid?
The IUPAC name of 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid (CID 175971944) is 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid.
What is the SMILES notation for 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid?
The canonical SMILES for 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid is N[C@H]1COCC[C@@H]1c1sc2c(NCc3cccs3)nc(Cl)nc2c1Br.O=CO.
What is the InChIKey of 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid?
The InChIKey is SQESWWGRNOVDME-IYPAPVHQSA-N. The full InChI is InChI=1S/C16H16BrClN4OS2.CH2O2/c17-11-12-14(25-13(11)9-3-4-23-7-10(9)19)15(22-16(18)21-12)20-6-8-2-1-5-24-8;2-1-3/h1-2,5,9-10H,3-4,6-7,19H2,(H,20,21,22);1H,(H,2,3)/t9-,10-;/m0./s1.
What are the key properties of 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid?
6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid has a molecular weight of 505.85 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid is sourced from PubChem (CID 175971944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).