tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate

C26H30FN7O5S — CID 118568424

IUPACtert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
SMILESCOc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)[C@@H](C5CC5)C(NC(=O)OC(C)(C)C)=N4)c(F)cn3)nccc2n1
InChIInChI=1S/C26H30FN7O5S/c1-25(2,3)39-24(35)33-23-21(14-6-7-14)40(36,37)13-26(4,34-23)15-10-18(29-11-16(15)27)32-22-20-17(8-9-28-22)31-19(38-5)12-30-20/h8-12,14,21H,6-7,13H2,1-5H3,(H,28,29,32)(H,33,34,35)/t21-,26-/m0/s1
InChIKeyQADMDCVXOZPLMB-LVXARBLLSA-N
MW571.64 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate

tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate (PubChem CID 118568424) has the molecular formula C26H30FN7O5S and a molecular weight of 571.64 g/mol. Its IUPAC name is tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
PubChem CID118568424
Molecular FormulaC26H30FN7O5S
Molecular Weight571.64 g/mol
Exact Mass571.20
IUPAC Nametert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
SMILESCOc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)[C@@H](C5CC5)C(NC(=O)OC(C)(C)C)=N4)c(F)cn3)nccc2n1
InChIInChI=1S/C26H30FN7O5S/c1-25(2,3)39-24(35)33-23-21(14-6-7-14)40(36,37)13-26(4,34-23)15-10-18(29-11-16(15)27)32-22-20-17(8-9-28-22)31-19(38-5)12-30-20/h8-12,14,21H,6-7,13H2,1-5H3,(H,28,29,32)(H,33,34,35)/t21-,26-/m0/s1
InChIKeyQADMDCVXOZPLMB-LVXARBLLSA-N
XLogP3.66
TPSA157.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 118568275
2,2-difluoro-7-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 118365496
cyclopropane;3-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 144972647
(3R,6R)-5-amino-3-[5-fluoro-2-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]-4-pyridinyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-6-ol
CID 144972563
tert-butyl N-[(3R)-3-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 145126562
(4aR,7aR)-4a-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
CID 129201643
(3R)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 144972593
tert-butyl N-[(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 129064733
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568264
tert-butyl N-[(5R)-5-(2,3-difluoro-5-methoxyphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 154601265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate (CID 118568424) is tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate is COc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)[C@@H](C5CC5)C(NC(=O)OC(C)(C)C)=N4)c(F)cn3)nccc2n1.
What is the InChIKey of tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate?
The InChIKey is QADMDCVXOZPLMB-LVXARBLLSA-N. The full InChI is InChI=1S/C26H30FN7O5S/c1-25(2,3)39-24(35)33-23-21(14-6-7-14)40(36,37)13-26(4,34-23)15-10-18(29-11-16(15)27)32-22-20-17(8-9-28-22)31-19(38-5)12-30-20/h8-12,14,21H,6-7,13H2,1-5H3,(H,28,29,32)(H,33,34,35)/t21-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate?
tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate has a molecular weight of 571.64 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate is sourced from PubChem (CID 118568424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).