tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

C23H30N6O6S — CID 58293668

IUPACtert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc2c1OCC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H30N6O6S/c1-14-16(6-7-17(26-14)36(5,32)33)27-20-19-21(25-13-24-20)29(18(30)12-34-19)15-8-10-28(11-9-15)22(31)35-23(2,3)4/h6-7,13,15H,8-12H2,1-5H3,(H,24,25,27)
InChIKeyBJABVOLSVKIIRL-UHFFFAOYSA-N
MW518.60 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 58293668) has the molecular formula C23H30N6O6S and a molecular weight of 518.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID58293668
Molecular FormulaC23H30N6O6S
Molecular Weight518.60 g/mol
Exact Mass518.19
IUPAC Nametert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc2c1OCC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H30N6O6S/c1-14-16(6-7-17(26-14)36(5,32)33)27-20-19-21(25-13-24-20)29(18(30)12-34-19)15-8-10-28(11-9-15)22(31)35-23(2,3)4/h6-7,13,15H,8-12H2,1-5H3,(H,24,25,27)
InChIKeyBJABVOLSVKIIRL-UHFFFAOYSA-N
XLogP2.45
TPSA143.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58487753
tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate
CID 25119312
tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514684
tert-butyl 4-[5-[(2-methyl-6-methylsulfonyl-3-pyridinyl)carbamoyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 68604832
tert-butyl 4-[4-[(3,5-difluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
CID 58293635
tert-butyl 4-[5-acetyl-6-[(6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11248885
4-[4-[(6-cyano-2-methyl-3-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylic acid
CID 67038702
tert-butyl 4-(4-chloro-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylate
CID 58293623
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 66983158
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11613117
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-(2-methyl-5-oxo-7,8-dihydro-1,6-naphthyridin-6-yl)piperidine-1-carboxylate
CID 151172826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 58293668) is tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc2c1OCC(=O)N2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is BJABVOLSVKIIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O6S/c1-14-16(6-7-17(26-14)36(5,32)33)27-20-19-21(25-13-24-20)29(18(30)12-34-19)15-8-10-28(11-9-15)22(31)35-23(2,3)4/h6-7,13,15H,8-12H2,1-5H3,(H,24,25,27).
What are the key properties of tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-7-oxopyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58293668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).