N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide

C28H32ClFN10O2 — CID 167002804

About N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide

N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide (PubChem CID 167002804) has the molecular formula C28H32ClFN10O2 and a molecular weight of 595.08 g/mol. Its IUPAC name is N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide.

Molecular Properties

• Compound Name: N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide
• PubChem CID: 167002804
• Molecular Formula: C28H32ClFN10O2
• Molecular Weight: 595.08 g/mol
• Exact Mass: 594.24
• IUPAC Name: N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide
• SMILES: N/N=C(\NN)c1cc2nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2cn1
• InChI: InChI=1S/C28H32ClFN10O2/c29-18-2-1-17(21(30)12-18)11-25-33-7-3-27(36-25)42-19-4-8-39(9-5-19)16-26-35-22-13-23(28(37-31)38-32)34-14-24(22)40(26)15-20-6-10-41-20/h1-3,7,12-14,19-20H,4-6,8-11,15-16,31-32H2,(H,37,38)
• InChIKey: QPLJLOWMMQOKJF-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.08
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide?

The IUPAC name of N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide (CID 167002804) is N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide.

What is the SMILES notation for N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide?

The canonical SMILES for N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide is N/N=C(\NN)c1cc2nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2cn1.

What is the InChIKey of N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide?

The InChIKey is QPLJLOWMMQOKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN10O2/c29-18-2-1-17(21(30)12-18)11-25-33-7-3-27(36-25)42-19-4-8-39(9-5-19)16-26-35-22-13-23(28(37-31)38-32)34-14-24(22)40(26)15-20-6-10-41-20/h1-3,7,12-14,19-20H,4-6,8-11,15-16,31-32H2,(H,37,38).

What are the key properties of N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide?

N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide has a molecular weight of 595.08 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide is sourced from PubChem (CID 167002804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).