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

C29H37F3N12O8S2 — CID 158009970

IUPAC(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CC[C@H](N)C3)nc12.COc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O4S.C11H14N6O2S.C2HF3O2/c1-16(2,3)26-15(24)19-9-5-6-22(7-9)14(23)21-13-20-10-11(25-4)17-8-18-12(10)27-13;1-19-8-7-9(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/h8-9H,5-7H2,1-4H3,(H,19,24)(H,20,21,23);5-6H,2-4,12H2,1H3,(H,15,16,18);(H,6,7)/t9-;6-;/m00./s1
InChIKeyOJBNUTHXDCUUMJ-GNWZOFGVSA-N
MW802.82 g/mol
LogP3.52
Rot. Bonds5

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

(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 158009970) has the molecular formula C29H37F3N12O8S2 and a molecular weight of 802.82 g/mol. Its IUPAC name is (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;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;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID158009970
Molecular FormulaC29H37F3N12O8S2
Molecular Weight802.82 g/mol
Exact Mass802.23
IUPAC Name(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CC[C@H](N)C3)nc12.COc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O4S.C11H14N6O2S.C2HF3O2/c1-16(2,3)26-15(24)19-9-5-6-22(7-9)14(23)21-13-20-10-11(25-4)17-8-18-12(10)27-13;1-19-8-7-9(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/h8-9H,5-7H2,1-4H3,(H,19,24)(H,20,21,23);5-6H,2-4,12H2,1H3,(H,15,16,18);(H,6,7)/t9-;6-;/m00./s1
InChIKeyOJBNUTHXDCUUMJ-GNWZOFGVSA-N
XLogP3.52
TPSA262.13 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.82
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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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;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;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;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid (CID 158009970) is (3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;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;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;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;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid is COc1ncnc2sc(NC(=O)N3CC[C@H](N)C3)nc12.COc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)OC(C)(C)C)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;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is OJBNUTHXDCUUMJ-GNWZOFGVSA-N. The full InChI is InChI=1S/C16H22N6O4S.C11H14N6O2S.C2HF3O2/c1-16(2,3)26-15(24)19-9-5-6-22(7-9)14(23)21-13-20-10-11(25-4)17-8-18-12(10)27-13;1-19-8-7-9(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/h8-9H,5-7H2,1-4H3,(H,19,24)(H,20,21,23);5-6H,2-4,12H2,1H3,(H,15,16,18);(H,6,7)/t9-;6-;/m00./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;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid?
(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 802.82 g/mol, XLogP of 3.52, 5 rotatable bonds, 5 hydrogen bond donors, and 16 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;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158009970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).