(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C13H15F3N6O4S — CID 172735374

IUPAC(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CC[C@H](N)C3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N6O2S.C2HF3O2/c1-19-8-7-9(14-5-13-8)20-10(15-7)16-11(18)17-3-2-6(12)4-17;3-2(4,5)1(6)7/h5-6H,2-4,12H2,1H3,(H,15,16,18);(H,6,7)/t6-;/m0./s1
InChIKeyIIZGZCLSFOODNX-RGMNGODLSA-N
MW408.36 g/mol
LogP1.29
Rot. Bonds2

About (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172735374) has the molecular formula C13H15F3N6O4S and a molecular weight of 408.36 g/mol. Its IUPAC name is (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID172735374
Molecular FormulaC13H15F3N6O4S
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Name(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CC[C@H](N)C3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N6O2S.C2HF3O2/c1-19-8-7-9(14-5-13-8)20-10(15-7)16-11(18)17-3-2-6(12)4-17;3-2(4,5)1(6)7/h5-6H,2-4,12H2,1H3,(H,15,16,18);(H,6,7)/t6-;/m0./s1
InChIKeyIIZGZCLSFOODNX-RGMNGODLSA-N
XLogP1.29
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 172735374) is (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is COc1ncnc2sc(NC(=O)N3CC[C@H](N)C3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IIZGZCLSFOODNX-RGMNGODLSA-N. The full InChI is InChI=1S/C11H14N6O2S.C2HF3O2/c1-19-8-7-9(14-5-13-8)20-10(15-7)16-11(18)17-3-2-6(12)4-17;3-2(4,5)1(6)7/h5-6H,2-4,12H2,1H3,(H,15,16,18);(H,6,7)/t6-;/m0./s1.
What are the key properties of (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 408.36 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172735374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).