5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C20H18FN7O3 — CID 46852569

About 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 46852569) has the molecular formula C20H18FN7O3 and a molecular weight of 423.41 g/mol. Its IUPAC name is 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 46852569
• Molecular Formula: C20H18FN7O3
• Molecular Weight: 423.41 g/mol
• Exact Mass: 423.15
• IUPAC Name: 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: O=c1[nH]c2cc(Nc3nc(Nc4ccc(C5CNCCO5)nc4)ncc3F)ccc2o1
• InChI: InChI=1S/C20H18FN7O3/c21-13-9-24-19(26-12-1-3-14(23-8-12)17-10-22-5-6-30-17)28-18(13)25-11-2-4-16-15(7-11)27-20(29)31-16/h1-4,7-9,17,22H,5-6,10H2,(H,27,29)(H2,24,25,26,28)
• InChIKey: GABYOSQVHVEVAG-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 129.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.41
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 46852569) is 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(Nc3nc(Nc4ccc(C5CNCCO5)nc4)ncc3F)ccc2o1.

What is the InChIKey of 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The InChIKey is GABYOSQVHVEVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O3/c21-13-9-24-19(26-12-1-3-14(23-8-12)17-10-22-5-6-30-17)28-18(13)25-11-2-4-16-15(7-11)27-20(29)31-16/h1-4,7-9,17,22H,5-6,10H2,(H,27,29)(H2,24,25,26,28).

What are the key properties of 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 423.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46852569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).