tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C28H34FN5O3S — CID 175605653

IUPACtert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCc1ccc2c(N)c(N[C@H]3COc4cc(N5CCC6CN(C(=O)OC(C)(C)C)CC65)cc(F)c4C3)sc2n1
InChIInChI=1S/C28H34FN5O3S/c1-15-5-6-19-24(30)26(38-25(19)31-15)32-17-9-20-21(29)10-18(11-23(20)36-14-17)34-8-7-16-12-33(13-22(16)34)27(35)37-28(2,3)4/h5-6,10-11,16-17,22,32H,7-9,12-14,30H2,1-4H3/t16?,17-,22?/m1/s1
InChIKeyQSMUFBYCXUGHEE-PSCUFVCCSA-N
MW539.68 g/mol
LogP5.19
Rot. Bonds3

About tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 175605653) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID175605653
Molecular FormulaC28H34FN5O3S
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Nametert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCc1ccc2c(N)c(N[C@H]3COc4cc(N5CCC6CN(C(=O)OC(C)(C)C)CC65)cc(F)c4C3)sc2n1
InChIInChI=1S/C28H34FN5O3S/c1-15-5-6-19-24(30)26(38-25(19)31-15)32-17-9-20-21(29)10-18(11-23(20)36-14-17)34-8-7-16-12-33(13-22(16)34)27(35)37-28(2,3)4/h5-6,10-11,16-17,22,32H,7-9,12-14,30H2,1-4H3/t16?,17-,22?/m1/s1
InChIKeyQSMUFBYCXUGHEE-PSCUFVCCSA-N
XLogP5.19
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate
CID 142528421
tert-butyl 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate
CID 137480438
tert-butyl 7-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480429
3-amino-N-[(3R)-7-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 150652274
3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137488887
3-amino-N-[(3R)-7-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137489076
3-amino-N-[(3R)-7-(3-azabicyclo[3.2.1]octan-3-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 167701860
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 146349654
tert-butyl 4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
N-[(3R)-7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,6-difluoro-3,4-dihydro-2H-chromen-3-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 168959710
3-amino-N-[(3R)-6-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;benzyl N-[(3R)-7-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-3-yl]carbamate;tert-butyl 4-[(3R)-3-amino-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-6-fluoro-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylate
CID 167597726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 175605653) is tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is Cc1ccc2c(N)c(N[C@H]3COc4cc(N5CCC6CN(C(=O)OC(C)(C)C)CC65)cc(F)c4C3)sc2n1.
What is the InChIKey of tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is QSMUFBYCXUGHEE-PSCUFVCCSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-15-5-6-19-24(30)26(38-25(19)31-15)32-17-9-20-21(29)10-18(11-23(20)36-14-17)34-8-7-16-12-33(13-22(16)34)27(35)37-28(2,3)4/h5-6,10-11,16-17,22,32H,7-9,12-14,30H2,1-4H3/t16?,17-,22?/m1/s1.
What are the key properties of tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 175605653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).