5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide

C32H34ClN7O2 — CID 170230698

About 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide

5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide (PubChem CID 170230698) has the molecular formula C32H34ClN7O2 and a molecular weight of 584.12 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide
• PubChem CID: 170230698
• Molecular Formula: C32H34ClN7O2
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.25
• IUPAC Name: 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide
• SMILES: [H]/N=C(\N)c1ncc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=C)N5)c(OC)n4)c3Cl)c2C)nc1OC
• InChI: InChI=1S/C32H34ClN7O2/c1-18-11-13-21(38-18)16-36-15-20-12-14-26(39-31(20)41-3)25-10-6-9-24(28(25)33)22-7-5-8-23(19(22)2)27-17-37-29(30(34)35)32(40-27)42-4/h5-10,12,14,17,21,36,38H,1,11,13,15-16H2,2-4H3,(H3,34,35)/t21-/m0/s1
• InChIKey: JOTULJVQPVWAGC-NRFANRHFSA-N
• XLogP: 5.49
• TPSA: 131.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide?

The IUPAC name of 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide (CID 170230698) is 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide.

What is the SMILES notation for 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide?

The canonical SMILES for 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide is [H]/N=C(\N)c1ncc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=C)N5)c(OC)n4)c3Cl)c2C)nc1OC.

What is the InChIKey of 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide?

The InChIKey is JOTULJVQPVWAGC-NRFANRHFSA-N. The full InChI is InChI=1S/C32H34ClN7O2/c1-18-11-13-21(38-18)16-36-15-20-12-14-26(39-31(20)41-3)25-10-6-9-24(28(25)33)22-7-5-8-23(19(22)2)27-17-37-29(30(34)35)32(40-27)42-4/h5-10,12,14,17,21,36,38H,1,11,13,15-16H2,2-4H3,(H3,34,35)/t21-/m0/s1.

What are the key properties of 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide?

5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide has a molecular weight of 584.12 g/mol, XLogP of 5.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-methoxypyrazine-2-carboximidamide is sourced from PubChem (CID 170230698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).