tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C26H30FN7O2S — CID 142841316

IUPACtert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3cc(Nc4ccc(Sc5ccncc5)c(F)c4)nc(N)n3)C2C1
InChIInChI=1S/C26H30FN7O2S/c1-26(2,3)36-25(35)33-14-16-8-11-34(20(16)15-33)23-13-22(31-24(28)32-23)30-17-4-5-21(19(27)12-17)37-18-6-9-29-10-7-18/h4-7,9-10,12-13,16,20H,8,11,14-15H2,1-3H3,(H3,28,30,31,32)
InChIKeyRVYVHHASMFNSEX-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 142841316) has the molecular formula C26H30FN7O2S and a molecular weight of 523.64 g/mol. Its IUPAC name is tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID142841316
Molecular FormulaC26H30FN7O2S
Molecular Weight523.64 g/mol
Exact Mass523.22
IUPAC Nametert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(c3cc(Nc4ccc(Sc5ccncc5)c(F)c4)nc(N)n3)C2C1
InChIInChI=1S/C26H30FN7O2S/c1-26(2,3)36-25(35)33-14-16-8-11-34(20(16)15-33)23-13-22(31-24(28)32-23)30-17-4-5-21(19(27)12-17)37-18-6-9-29-10-7-18/h4-7,9-10,12-13,16,20H,8,11,14-15H2,1-3H3,(H3,28,30,31,32)
InChIKeyRVYVHHASMFNSEX-UHFFFAOYSA-N
XLogP4.93
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317
tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695
tert-butyl 1-[6-[(2-methylphenyl)methylcarbamoyl]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 67265814
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 8-[4-(dimethylamino)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67117088
tert-butyl (3R)-4-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 156745201
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
tert-butyl 2-[(3-fluoro-4-methylphenyl)carbamoyl]morpholine-4-carboxylate
CID 153400231
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 142841316) is tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CCN(c3cc(Nc4ccc(Sc5ccncc5)c(F)c4)nc(N)n3)C2C1.
What is the InChIKey of tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is RVYVHHASMFNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2S/c1-26(2,3)36-25(35)33-14-16-8-11-34(20(16)15-33)23-13-22(31-24(28)32-23)30-17-4-5-21(19(27)12-17)37-18-6-9-29-10-7-18/h4-7,9-10,12-13,16,20H,8,11,14-15H2,1-3H3,(H3,28,30,31,32).
What are the key properties of tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 523.64 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 142841316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).