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

C28H33FN6O5S — CID 170324957

IUPACtert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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(Nc4ccc(CS(C)(=O)=O)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C28H33FN6O5S/c1-17-23(14-30-25-24(17)35(10-11-39-25)27(36)40-28(2,3)4)34-9-8-18-13-31-26(33-22(18)15-34)32-20-7-6-19(21(29)12-20)16-41(5,37)38/h6-7,12-14H,8-11,15-16H2,1-5H3,(H,31,32,33)
InChIKeyQTXPFLLZXGOTIX-UHFFFAOYSA-N
MW584.67 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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 170324957) has the molecular formula C28H33FN6O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is tert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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 CID170324957
Molecular FormulaC28H33FN6O5S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Nametert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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(Nc4ccc(CS(C)(=O)=O)c(F)c4)nc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C28H33FN6O5S/c1-17-23(14-30-25-24(17)35(10-11-39-25)27(36)40-28(2,3)4)34-9-8-18-13-31-26(33-22(18)15-34)32-20-7-6-19(21(29)12-20)16-41(5,37)38/h6-7,12-14H,8-11,15-16H2,1-5H3,(H,31,32,33)
InChIKeyQTXPFLLZXGOTIX-UHFFFAOYSA-N
XLogP4.30
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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 170324957) is tert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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(Nc4ccc(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-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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 QTXPFLLZXGOTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O5S/c1-17-23(14-30-25-24(17)35(10-11-39-25)27(36)40-28(2,3)4)34-9-8-18-13-31-26(33-22(18)15-34)32-20-7-6-19(21(29)12-20)16-41(5,37)38/h6-7,12-14H,8-11,15-16H2,1-5H3,(H,31,32,33).
What are the key properties of tert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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 584.67 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[3-fluoro-4-(methylsulfonylmethyl)anilino]-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 170324957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).