[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone

C34H34FN7O — CID 68586000

About [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone

[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone (PubChem CID 68586000) has the molecular formula C34H34FN7O and a molecular weight of 575.69 g/mol. Its IUPAC name is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone
• PubChem CID: 68586000
• Molecular Formula: C34H34FN7O
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.28
• IUPAC Name: [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone
• SMILES: Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(NC(C)c5cccc6cccnc56)CC4)cc3)n2)ccc1F
• InChI: InChI=1S/C34H34FN7O/c1-22-21-28(12-13-30(22)35)39-31-14-18-37-34(41-31)40-26-10-8-25(9-11-26)33(43)42-19-15-27(16-20-42)38-23(2)29-7-3-5-24-6-4-17-36-32(24)29/h3-14,17-18,21,23,27,38H,15-16,19-20H2,1-2H3,(H2,37,39,40,41)
• InChIKey: LZHGEWDIBMBPNU-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone?

The IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone (CID 68586000) is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone?

The canonical SMILES for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone is Cc1cc(Nc2ccnc(Nc3ccc(C(=O)N4CCC(NC(C)c5cccc6cccnc56)CC4)cc3)n2)ccc1F.

What is the InChIKey of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone?

The InChIKey is LZHGEWDIBMBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O/c1-22-21-28(12-13-30(22)35)39-31-14-18-37-34(41-31)40-26-10-8-25(9-11-26)33(43)42-19-15-27(16-20-42)38-23(2)29-7-3-5-24-6-4-17-36-32(24)29/h3-14,17-18,21,23,27,38H,15-16,19-20H2,1-2H3,(H2,37,39,40,41).

What are the key properties of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone?

[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone has a molecular weight of 575.69 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 68586000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).