tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C27H32FN7O5S — CID 170324637

IUPACtert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(N2CCc3cnc(Nc4cnc(CS(C)(=O)=O)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C27H32FN7O5S/c1-16-22(13-30-24-23(16)35(8-9-39-24)26(36)40-27(2,3)4)34-7-6-17-11-31-25(33-20(17)14-34)32-18-10-19(28)21(29-12-18)15-41(5,37)38/h10-13H,6-9,14-15H2,1-5H3,(H,31,32,33)
InChIKeyGRRQTMIRXYNSRJ-UHFFFAOYSA-N
MW585.66 g/mol
LogP3.70
Rot. Bonds5

About tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170324637) has the molecular formula C27H32FN7O5S and a molecular weight of 585.66 g/mol. Its IUPAC name is tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[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-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID170324637
Molecular FormulaC27H32FN7O5S
Molecular Weight585.66 g/mol
Exact Mass585.22
IUPAC Nametert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(N2CCc3cnc(Nc4cnc(CS(C)(=O)=O)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C27H32FN7O5S/c1-16-22(13-30-24-23(16)35(8-9-39-24)26(36)40-27(2,3)4)34-7-6-17-11-31-25(33-20(17)14-34)32-18-10-19(28)21(29-12-18)15-41(5,37)38/h10-13H,6-9,14-15H2,1-5H3,(H,31,32,33)
InChIKeyGRRQTMIRXYNSRJ-UHFFFAOYSA-N
XLogP3.70
TPSA139.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[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-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[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-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170324637) is tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[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-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[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-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4cnc(CS(C)(=O)=O)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is GRRQTMIRXYNSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O5S/c1-16-22(13-30-24-23(16)35(8-9-39-24)26(36)40-27(2,3)4)34-7-6-17-11-31-25(33-20(17)14-34)32-18-10-19(28)21(29-12-18)15-41(5,37)38/h10-13H,6-9,14-15H2,1-5H3,(H,31,32,33).
What are the key properties of tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 585.66 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[[5-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170324637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).