tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate

C26H30FN9O4S — CID 130215813

IUPACtert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCOc1cnc(C(=O)Nc2ccnc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(NC(=O)OC(C)(C)C)N4)c2)cn1
InChIInChI=1S/C26H30FN9O4S/c1-25(2,3)40-24(38)34-23-35-26(14-36(12-15(26)13-41-23)22-31-8-16(27)9-32-22)19-7-17(5-6-28-19)33-21(37)18-10-30-20(39-4)11-29-18/h5-11,15,23,35H,12-14H2,1-4H3,(H,34,38)(H,28,33,37)/t15-,23?,26-/m0/s1
InChIKeyZYWNWMBOWCGPDL-HEYILEOSSA-N
MW583.65 g/mol
LogP2.54
Rot. Bonds6

About tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 130215813) has the molecular formula C26H30FN9O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
PubChem CID130215813
Molecular FormulaC26H30FN9O4S
Molecular Weight583.65 g/mol
Exact Mass583.21
IUPAC Nametert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCOc1cnc(C(=O)Nc2ccnc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(NC(=O)OC(C)(C)C)N4)c2)cn1
InChIInChI=1S/C26H30FN9O4S/c1-25(2,3)40-24(38)34-23-35-26(14-36(12-15(26)13-41-23)22-31-8-16(27)9-32-22)19-7-17(5-6-28-19)33-21(37)18-10-30-20(39-4)11-29-18/h5-11,15,23,35H,12-14H2,1-4H3,(H,34,38)(H,28,33,37)/t15-,23?,26-/m0/s1
InChIKeyZYWNWMBOWCGPDL-HEYILEOSSA-N
XLogP2.54
TPSA156.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]-2-pyridinyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate
CID 130230418
N-[7a-(5-amino-2-fluorophenyl)-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90402014
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 90402464
N-[(4aR,7aS)-6-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-7a-phenyl-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90265945
2-benzamido-7a-(5-fluoro-2-pyridinyl)-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
CID 118306242
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 86762787
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(7S)-5-[5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrazin-2-yl]-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 166507784
tert-butyl N-[(1S,7S)-1-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamate
CID 71204773
N-[3-[(3R,6S)-5-amino-6-(4-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66562467
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
CID 90424022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate (CID 130215813) is tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate is COc1cnc(C(=O)Nc2ccnc([C@]34CN(c5ncc(F)cn5)C[C@H]3CSC(NC(=O)OC(C)(C)C)N4)c2)cn1.
What is the InChIKey of tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is ZYWNWMBOWCGPDL-HEYILEOSSA-N. The full InChI is InChI=1S/C26H30FN9O4S/c1-25(2,3)40-24(38)34-23-35-26(14-36(12-15(26)13-41-23)22-31-8-16(27)9-32-22)19-7-17(5-6-28-19)33-21(37)18-10-30-20(39-4)11-29-18/h5-11,15,23,35H,12-14H2,1-4H3,(H,34,38)(H,28,33,37)/t15-,23?,26-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 583.65 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-[4-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1,2,4,4a,5,7-hexahydropyrrolo[3,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 130215813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).