6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C24H28F2N6O3 — CID 56960643

About 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 56960643) has the molecular formula C24H28F2N6O3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 56960643
• Molecular Formula: C24H28F2N6O3
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.22
• IUPAC Name: 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
• SMILES: CC1(C)Oc2ccc(Nc3nc(N4CCC(CNCC(F)F)CC4)c4occc4n3)cc2NC1=O
• InChI: InChI=1S/C24H28F2N6O3/c1-24(2)22(33)29-17-11-15(3-4-18(17)35-24)28-23-30-16-7-10-34-20(16)21(31-23)32-8-5-14(6-9-32)12-27-13-19(25)26/h3-4,7,10-11,14,19,27H,5-6,8-9,12-13H2,1-2H3,(H,29,33)(H,28,30,31)
• InChIKey: SCUPHBOUEGBBBO-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 56960643) is 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(Nc3nc(N4CCC(CNCC(F)F)CC4)c4occc4n3)cc2NC1=O.

What is the InChIKey of 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?

The InChIKey is SCUPHBOUEGBBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O3/c1-24(2)22(33)29-17-11-15(3-4-18(17)35-24)28-23-30-16-7-10-34-20(16)21(31-23)32-8-5-14(6-9-32)12-27-13-19(25)26/h3-4,7,10-11,14,19,27H,5-6,8-9,12-13H2,1-2H3,(H,29,33)(H,28,30,31).

What are the key properties of 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?

6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 486.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 56960643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).