[1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone

C30H33FN8O — CID 24785618

About [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone

[1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 24785618) has the molecular formula C30H33FN8O and a molecular weight of 540.65 g/mol. Its IUPAC name is [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone
• PubChem CID: 24785618
• Molecular Formula: C30H33FN8O
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.28
• IUPAC Name: [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone
• SMILES: CN(C)c1cnc(Nc2ccc(N3CCC(C(=O)c4ccc(F)cc4)CC3)cc2)nc1N1CCc2nc[nH]c2C1
• InChI: InChI=1S/C30H33FN8O/c1-37(2)27-17-32-30(36-29(27)39-16-13-25-26(18-39)34-19-33-25)35-23-7-9-24(10-8-23)38-14-11-21(12-15-38)28(40)20-3-5-22(31)6-4-20/h3-10,17,19,21H,11-16,18H2,1-2H3,(H,33,34)(H,32,35,36)
• InChIKey: QXKFBUHCERKZCE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone?

The IUPAC name of [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone (CID 24785618) is [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone?

The canonical SMILES for [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone is CN(C)c1cnc(Nc2ccc(N3CCC(C(=O)c4ccc(F)cc4)CC3)cc2)nc1N1CCc2nc[nH]c2C1.

What is the InChIKey of [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone?

The InChIKey is QXKFBUHCERKZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c1-37(2)27-17-32-30(36-29(27)39-16-13-25-26(18-39)34-19-33-25)35-23-7-9-24(10-8-23)38-14-11-21(12-15-38)28(40)20-3-5-22(31)6-4-20/h3-10,17,19,21H,11-16,18H2,1-2H3,(H,33,34)(H,32,35,36).

What are the key properties of [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone?

[1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 540.65 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[5-(dimethylamino)-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 24785618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).