tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C28H32F2N6O5S — CID 170324378

IUPACtert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(N2Cc3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3C(F)(F)C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C28H32F2N6O5S/c1-17-22(13-31-24-23(17)36(10-11-40-24)26(37)41-27(2,3)4)35-14-21-20(28(29,30)16-35)12-32-25(34-21)33-19-8-6-18(7-9-19)15-42(5,38)39/h6-9,12-13H,10-11,14-16H2,1-5H3,(H,32,33,34)
InChIKeyAHJLEMVGJUFJPA-UHFFFAOYSA-N
MW602.66 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170324378) has the molecular formula C28H32F2N6O5S and a molecular weight of 602.66 g/mol. Its IUPAC name is tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID170324378
Molecular FormulaC28H32F2N6O5S
Molecular Weight602.66 g/mol
Exact Mass602.21
IUPAC Nametert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(N2Cc3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3C(F)(F)C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C28H32F2N6O5S/c1-17-22(13-31-24-23(17)36(10-11-40-24)26(37)41-27(2,3)4)35-14-21-20(28(29,30)16-35)12-32-25(34-21)33-19-8-6-18(7-9-19)15-42(5,38)39/h6-9,12-13H,10-11,14-16H2,1-5H3,(H,32,33,34)
InChIKeyAHJLEMVGJUFJPA-UHFFFAOYSA-N
XLogP4.71
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.66
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170324378) is tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2Cc3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3C(F)(F)C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is AHJLEMVGJUFJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O5S/c1-17-22(13-31-24-23(17)36(10-11-40-24)26(37)41-27(2,3)4)35-14-21-20(28(29,30)16-35)12-32-25(34-21)33-19-8-6-18(7-9-19)15-42(5,38)39/h6-9,12-13H,10-11,14-16H2,1-5H3,(H,32,33,34).
What are the key properties of tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 602.66 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5,5-difluoro-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydropyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170324378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).