4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile

C23H21N7O3 — CID 66659632

About 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile

4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile (PubChem CID 66659632) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile
• PubChem CID: 66659632
• Molecular Formula: C23H21N7O3
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.17
• IUPAC Name: 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile
• SMILES: Cc1cnc(Nc2ccc(N3CCOCC3C#N)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C23H21N7O3/c1-14-12-25-22(29-21(14)26-16-4-7-20-19(10-16)28-23(31)33-20)27-15-2-5-17(6-3-15)30-8-9-32-13-18(30)11-24/h2-7,10,12,18H,8-9,13H2,1H3,(H,28,31)(H2,25,26,27,29)
• InChIKey: NTXRVVQYGAEJKC-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 132.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile?

The IUPAC name of 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile (CID 66659632) is 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile.

What is the SMILES notation for 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile?

The canonical SMILES for 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile is Cc1cnc(Nc2ccc(N3CCOCC3C#N)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile?

The InChIKey is NTXRVVQYGAEJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-14-12-25-22(29-21(14)26-16-4-7-20-19(10-16)28-23(31)33-20)27-15-2-5-17(6-3-15)30-8-9-32-13-18(30)11-24/h2-7,10,12,18H,8-9,13H2,1H3,(H,28,31)(H2,25,26,27,29).

What are the key properties of 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile?

4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile has a molecular weight of 443.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile is sourced from PubChem (CID 66659632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).