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

C19H17BrClF3N4O2S2 — CID 175971929

IUPAC6-[(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
SMILESO=C(O)C(F)(F)F.[2H]C1=C([2H])C([2H])([2H])[C@H](c2sc3c(NCc4cccs4)nc(Cl)nc3c2Br)[C@@H](N)C1([2H])[2H]
InChIInChI=1S/C17H16BrClN4S2.C2HF3O2/c18-12-13-15(25-14(12)10-5-1-2-6-11(10)20)16(23-17(19)22-13)21-8-9-4-3-7-24-9;3-2(4,5)1(6)7/h1-4,7,10-11H,5-6,8,20H2,(H,21,22,23);(H,6,7)/t10-,11-;/m0./s1/i1D,2D,5D2,6D2;
InChIKeyBZDYXVIBFPNEFM-GQXJEAGVSA-N
MW575.89 g/mol
LogP6.18
Rot. Bonds4

About 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

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 (PubChem CID 175971929) has the molecular formula C19H17BrClF3N4O2S2 and a molecular weight of 575.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID175971929
Molecular FormulaC19H17BrClF3N4O2S2
Molecular Weight575.89 g/mol
Exact Mass574.00
IUPAC Name6-[(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
SMILESO=C(O)C(F)(F)F.[2H]C1=C([2H])C([2H])([2H])[C@H](c2sc3c(NCc4cccs4)nc(Cl)nc3c2Br)[C@@H](N)C1([2H])[2H]
InChIInChI=1S/C17H16BrClN4S2.C2HF3O2/c18-12-13-15(25-14(12)10-5-1-2-6-11(10)20)16(23-17(19)22-13)21-8-9-4-3-7-24-9;3-2(4,5)1(6)7/h1-4,7,10-11H,5-6,8,20H2,(H,21,22,23);(H,6,7)/t10-,11-;/m0./s1/i1D,2D,5D2,6D2;
InChIKeyBZDYXVIBFPNEFM-GQXJEAGVSA-N
XLogP6.18
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.89
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.[2H]C1=C([2H])C([2H])([2H])[C@H](c2sc3c(NCc4cccs4)nc(Cl)nc3c2Br)[C@@H](N)C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is BZDYXVIBFPNEFM-GQXJEAGVSA-N. The full InChI is InChI=1S/C17H16BrClN4S2.C2HF3O2/c18-12-13-15(25-14(12)10-5-1-2-6-11(10)20)16(23-17(19)22-13)21-8-9-4-3-7-24-9;3-2(4,5)1(6)7/h1-4,7,10-11H,5-6,8,20H2,(H,21,22,23);(H,6,7)/t10-,11-;/m0./s1/i1D,2D,5D2,6D2;.
What are the key properties of 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?
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 has a molecular weight of 575.89 g/mol, XLogP of 6.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175971929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).