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

C29H36N6O5S — CID 170324423

IUPACtert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2C)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C29H36N6O5S/c1-18-23(16-30-26-25(18)35(13-14-39-26)28(36)40-29(3,4)5)34-12-11-21-15-31-27(33-24(21)19(34)2)32-22-9-7-20(8-10-22)17-41(6,37)38/h7-10,15-16,19H,11-14,17H2,1-6H3,(H,31,32,33)
InChIKeyNVTACBZNVKFITP-UHFFFAOYSA-N
MW580.71 g/mol
LogP4.73
Rot. Bonds5

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

tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170324423) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID170324423
Molecular FormulaC29H36N6O5S
Molecular Weight580.71 g/mol
Exact Mass580.25
IUPAC Nametert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2C)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C29H36N6O5S/c1-18-23(16-30-26-25(18)35(13-14-39-26)28(36)40-29(3,4)5)34-12-11-21-15-31-27(33-24(21)19(34)2)32-22-9-7-20(8-10-22)17-41(6,37)38/h7-10,15-16,19H,11-14,17H2,1-6H3,(H,31,32,33)
InChIKeyNVTACBZNVKFITP-UHFFFAOYSA-N
XLogP4.73
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-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 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170324423) is tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2C)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is NVTACBZNVKFITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-18-23(16-30-26-25(18)35(13-14-39-26)28(36)40-29(3,4)5)34-12-11-21-15-31-27(33-24(21)19(34)2)32-22-9-7-20(8-10-22)17-41(6,37)38/h7-10,15-16,19H,11-14,17H2,1-6H3,(H,31,32,33).
What are the key properties of tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-7-[8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170324423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).