[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone

C31H31FN8O2 — CID 59274764

About [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone

[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 59274764) has the molecular formula C31H31FN8O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone
• PubChem CID: 59274764
• Molecular Formula: C31H31FN8O2
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.26
• IUPAC Name: [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone
• SMILES: Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccc6nonc6c5)CC4)cc3)n2)ccc1F
• InChI: InChI=1S/C31H31FN8O2/c1-20-17-24(8-9-26(20)32)34-29-11-14-33-31(36-29)35-23-6-4-22(5-7-23)30(41)40-15-12-25(13-16-40)39(2)19-21-3-10-27-28(18-21)38-42-37-27/h3-11,14,17-18,25H,12-13,15-16,19H2,1-2H3,(H2,33,34,35,36)
• InChIKey: AKDZDOYIPQIJDY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone?

The IUPAC name of [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone (CID 59274764) is [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone?

The canonical SMILES for [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone is Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(N(C)Cc5ccc6nonc6c5)CC4)cc3)n2)ccc1F.

What is the InChIKey of [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone?

The InChIKey is AKDZDOYIPQIJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O2/c1-20-17-24(8-9-26(20)32)34-29-11-14-33-31(36-29)35-23-6-4-22(5-7-23)30(41)40-15-12-25(13-16-40)39(2)19-21-3-10-27-28(18-21)38-42-37-27/h3-11,14,17-18,25H,12-13,15-16,19H2,1-2H3,(H2,33,34,35,36).

What are the key properties of [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone?

[4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 566.64 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]piperidin-1-yl]-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 59274764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).