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

C28H32N6O5 — CID 170324300

IUPAC2-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
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1C(=O)O
InChIInChI=1S/C28H32N6O5/c1-16-12-19(6-7-20(16)25(35)36)31-26-30-13-18-8-9-33(15-21(18)32-26)22-14-29-24-23(17(22)2)34(10-11-38-24)27(37)39-28(3,4)5/h6-7,12-14H,8-11,15H2,1-5H3,(H,35,36)(H,30,31,32)
InChIKeyXCSSDRMALPVTJO-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.63
Rot. Bonds4

About 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

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 (PubChem CID 170324300) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170324300
Molecular FormulaC28H32N6O5
Molecular Weight532.60 g/mol
Exact Mass532.24
IUPAC Name2-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
SMILESCc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1C(=O)O
InChIInChI=1S/C28H32N6O5/c1-16-12-19(6-7-20(16)25(35)36)31-26-30-13-18-8-9-33(15-21(18)32-26)22-14-29-24-23(17(22)2)34(10-11-38-24)27(37)39-28(3,4)5/h6-7,12-14H,8-11,15H2,1-5H3,(H,35,36)(H,30,31,32)
InChIKeyXCSSDRMALPVTJO-UHFFFAOYSA-N
XLogP4.63
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncc3c(n2)CN(c2cnc4c(c2C)N(C(=O)OC(C)(C)C)CCO4)CC3)ccc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is XCSSDRMALPVTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-16-12-19(6-7-20(16)25(35)36)31-26-30-13-18-8-9-33(15-21(18)32-26)22-14-29-24-23(17(22)2)34(10-11-38-24)27(37)39-28(3,4)5/h6-7,12-14H,8-11,15H2,1-5H3,(H,35,36)(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 532.60 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170324300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).