4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine

C25H29N7O3S — CID 68984804

About 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine

4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine (PubChem CID 68984804) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 68984804
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine
• SMILES: Cc1cc(Nc2nccc(-c3cnc4c(c3)OCCN4C)n2)ccc1N1CC2CC1CN2S(C)(=O)=O
• InChI: InChI=1S/C25H29N7O3S/c1-16-10-18(4-5-22(16)31-14-20-12-19(31)15-32(20)36(3,33)34)28-25-26-7-6-21(29-25)17-11-23-24(27-13-17)30(2)8-9-35-23/h4-7,10-11,13,19-20H,8-9,12,14-15H2,1-3H3,(H,26,28,29)
• InChIKey: LSRVJWBZXHSKQZ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine (CID 68984804) is 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine is Cc1cc(Nc2nccc(-c3cnc4c(c3)OCCN4C)n2)ccc1N1CC2CC1CN2S(C)(=O)=O.

What is the InChIKey of 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine?

The InChIKey is LSRVJWBZXHSKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-16-10-18(4-5-22(16)31-14-20-12-19(31)15-32(20)36(3,33)34)28-25-26-7-6-21(29-25)17-11-23-24(27-13-17)30(2)8-9-35-23/h4-7,10-11,13,19-20H,8-9,12,14-15H2,1-3H3,(H,26,28,29).

What are the key properties of 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine?

4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine has a molecular weight of 507.62 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 68984804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).