tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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

C30H38N6O6S — CID 170324749

IUPACtert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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
SMILESCOCCS(=O)(=O)Cc1ccc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cc1
InChIInChI=1S/C30H38N6O6S/c1-20-25(17-31-27-26(20)36(12-13-41-27)29(37)42-30(2,3)4)35-11-10-22-16-32-28(34-24(22)18-35)33-23-8-6-21(7-9-23)19-43(38,39)15-14-40-5/h6-9,16-17H,10-15,18-19H2,1-5H3,(H,32,33,34)
InChIKeyXUSWHZIRLYPZFP-UHFFFAOYSA-N
MW610.74 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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-[4-(2-methoxyethylsulfonylmethyl)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 170324749) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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-[4-(2-methoxyethylsulfonylmethyl)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 CID170324749
Molecular FormulaC30H38N6O6S
Molecular Weight610.74 g/mol
Exact Mass610.26
IUPAC Nametert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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
SMILESCOCCS(=O)(=O)Cc1ccc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cc1
InChIInChI=1S/C30H38N6O6S/c1-20-25(17-31-27-26(20)36(12-13-41-27)29(37)42-30(2,3)4)35-11-10-22-16-32-28(34-24(22)18-35)33-23-8-6-21(7-9-23)19-43(38,39)15-14-40-5/h6-9,16-17H,10-15,18-19H2,1-5H3,(H,32,33,34)
InChIKeyXUSWHZIRLYPZFP-UHFFFAOYSA-N
XLogP4.18
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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

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Related Compounds

tert-butyl 7-[2-[4-(2-methoxy-2-oxoethyl)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 170324776
tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]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 170681410
tert-butyl 8-methyl-7-[2-[4-(4-methylpiperazin-1-yl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324402
tert-butyl 7-[2-[4-(imidazol-1-ylmethyl)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 170324521
tert-butyl 7-[2-(4-methoxycarbonyl-3-methylanilino)-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 170324764
2-methyl-4-[[7-[8-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]benzoic acid
CID 170324300
tert-butyl 8-methyl-7-[2-[3-methyl-4-(methylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate;methanol;2-(2-methoxyethoxy)acetaldehyde
CID 170585574
tert-butyl 7-[2-[[1,1-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3H-isoindol-5-yl]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 170324158
tert-butyl 8-methyl-7-[2-[3-methyl-4-[(2-pyrrolidin-1-ylacetyl)amino]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324730
tert-butyl 8-methyl-7-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177363194
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
4-[[7-[8-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-2-methylbenzoic acid
CID 170324925

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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-[4-(2-methoxyethylsulfonylmethyl)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 170324749) is tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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-[4-(2-methoxyethylsulfonylmethyl)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-[4-(2-methoxyethylsulfonylmethyl)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 COCCS(=O)(=O)Cc1ccc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)cc1.
What is the InChIKey of tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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 XUSWHZIRLYPZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-20-25(17-31-27-26(20)36(12-13-41-27)29(37)42-30(2,3)4)35-11-10-22-16-32-28(34-24(22)18-35)33-23-8-6-21(7-9-23)19-43(38,39)15-14-40-5/h6-9,16-17H,10-15,18-19H2,1-5H3,(H,32,33,34).
What are the key properties of tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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-[4-(2-methoxyethylsulfonylmethyl)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 610.74 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)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 170324749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).