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

C31H41F3N12O8S2 — CID 159850542

IUPAC4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CCC(N)CC3)nc12.COc1ncnc2sc(NC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O4S.C12H16N6O2S.C2HF3O2/c1-17(2,3)27-16(25)20-10-5-7-23(8-6-10)15(24)22-14-21-11-12(26-4)18-9-19-13(11)28-14;1-20-9-8-10(15-6-14-9)21-11(16-8)17-12(19)18-4-2-7(13)3-5-18;3-2(4,5)1(6)7/h9-10H,5-8H2,1-4H3,(H,20,25)(H,21,22,24);6-7H,2-5,13H2,1H3,(H,16,17,19);(H,6,7)
InChIKeyMGQFAVVTVXAXFK-UHFFFAOYSA-N
MW830.87 g/mol
LogP4.30
Rot. Bonds5

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

4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 159850542) has the molecular formula C31H41F3N12O8S2 and a molecular weight of 830.87 g/mol. Its IUPAC name is 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID159850542
Molecular FormulaC31H41F3N12O8S2
Molecular Weight830.87 g/mol
Exact Mass830.26
IUPAC Name4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2sc(NC(=O)N3CCC(N)CC3)nc12.COc1ncnc2sc(NC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O4S.C12H16N6O2S.C2HF3O2/c1-17(2,3)27-16(25)20-10-5-7-23(8-6-10)15(24)22-14-21-11-12(26-4)18-9-19-13(11)28-14;1-20-9-8-10(15-6-14-9)21-11(16-8)17-12(19)18-4-2-7(13)3-5-18;3-2(4,5)1(6)7/h9-10H,5-8H2,1-4H3,(H,20,25)(H,21,22,24);6-7H,2-5,13H2,1H3,(H,16,17,19);(H,6,7)
InChIKeyMGQFAVVTVXAXFK-UHFFFAOYSA-N
XLogP4.30
TPSA262.13 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.87
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid (CID 159850542) is 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid is COc1ncnc2sc(NC(=O)N3CCC(N)CC3)nc12.COc1ncnc2sc(NC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is MGQFAVVTVXAXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S.C12H16N6O2S.C2HF3O2/c1-17(2,3)27-16(25)20-10-5-7-23(8-6-10)15(24)22-14-21-11-12(26-4)18-9-19-13(11)28-14;1-20-9-8-10(15-6-14-9)21-11(16-8)17-12(19)18-4-2-7(13)3-5-18;3-2(4,5)1(6)7/h9-10H,5-8H2,1-4H3,(H,20,25)(H,21,22,24);6-7H,2-5,13H2,1H3,(H,16,17,19);(H,6,7).
What are the key properties of 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid?
4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 830.87 g/mol, XLogP of 4.30, 5 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159850542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).