[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C28H30Cl2N4O2 — CID 10392099

About [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 10392099) has the molecular formula C28H30Cl2N4O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 10392099
• Molecular Formula: C28H30Cl2N4O2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.17
• IUPAC Name: [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H30Cl2N4O2/c29-24-6-3-7-25(30)23(24)18-36-26-15-21(16-32-27(26)31)19-8-10-20(11-9-19)28(35)34-14-4-5-22(34)17-33-12-1-2-13-33/h3,6-11,15-16,22H,1-2,4-5,12-14,17-18H2,(H2,31,32)/t22-/m1/s1
• InChIKey: STWHREOANIRLRZ-JOCHJYFZSA-N
• XLogP: 5.92
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 10392099) is [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is STWHREOANIRLRZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30Cl2N4O2/c29-24-6-3-7-25(30)23(24)18-36-26-15-21(16-32-27(26)31)19-8-10-20(11-9-19)28(35)34-14-4-5-22(34)17-33-12-1-2-13-33/h3,6-11,15-16,22H,1-2,4-5,12-14,17-18H2,(H2,31,32)/t22-/m1/s1.

What are the key properties of [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?

[4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 525.48 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 10392099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).