N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine

C31H33FN8O2 — CID 167025865

About N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine

N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine (PubChem CID 167025865) has the molecular formula C31H33FN8O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
• PubChem CID: 167025865
• Molecular Formula: C31H33FN8O2
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1cc(-c2cnc(N(C)CC3CC3c3nc(NCc4ccccc4F)ncc3-c3cc(C)no3)nc2C(C)C)on1
• InChI: InChI=1S/C31H33FN8O2/c1-17(2)28-23(26-10-18(3)38-41-26)15-35-31(37-28)40(5)16-21-12-22(21)29-24(27-11-19(4)39-42-27)14-34-30(36-29)33-13-20-8-6-7-9-25(20)32/h6-11,14-15,17,21-22H,12-13,16H2,1-5H3,(H,33,34,36)
• InChIKey: GQKKXZSYWPLMGL-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine (CID 167025865) is N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine is Cc1cc(-c2cnc(N(C)CC3CC3c3nc(NCc4ccccc4F)ncc3-c3cc(C)no3)nc2C(C)C)on1.

What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine?

The InChIKey is GQKKXZSYWPLMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O2/c1-17(2)28-23(26-10-18(3)38-41-26)15-35-31(37-28)40(5)16-21-12-22(21)29-24(27-11-19(4)39-42-27)14-34-30(36-29)33-13-20-8-6-7-9-25(20)32/h6-11,14-15,17,21-22H,12-13,16H2,1-5H3,(H,33,34,36).

What are the key properties of N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine?

N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine has a molecular weight of 568.66 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-fluorophenyl)methyl]-4-[2-[[methyl-[5-(3-methyl-1,2-oxazol-5-yl)-4-propan-2-ylpyrimidin-2-yl]amino]methyl]cyclopropyl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 167025865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).