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

C29H32Cl2N4O2 — CID 21110901

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

[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 21110901) has the molecular formula C29H32Cl2N4O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 21110901
• Molecular Formula: C29H32Cl2N4O2
• Molecular Weight: 539.51 g/mol
• Exact Mass: 538.19
• IUPAC Name: [4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H32Cl2N4O2/c1-19(27-24(30)7-4-8-25(27)31)37-26-16-22(17-33-28(26)32)20-9-11-21(12-10-20)29(36)35-15-5-6-23(35)18-34-13-2-3-14-34/h4,7-12,16-17,19,23H,2-3,5-6,13-15,18H2,1H3,(H2,32,33)/t19?,23-/m0/s1
• InChIKey: LVGDISGNKYDSAM-BVHINDKJSA-N
• XLogP: 6.48
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 21110901) is [4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)cnc1N)c1c(Cl)cccc1Cl.

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

The InChIKey is LVGDISGNKYDSAM-BVHINDKJSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2/c1-19(27-24(30)7-4-8-25(27)31)37-26-16-22(17-33-28(26)32)20-9-11-21(12-10-20)29(36)35-15-5-6-23(35)18-34-13-2-3-14-34/h4,7-12,16-17,19,23H,2-3,5-6,13-15,18H2,1H3,(H2,32,33)/t19?,23-/m0/s1.

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

[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 539.51 g/mol, XLogP of 6.48, 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-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 21110901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).