2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C20H30BClN4O3 — CID 71633806

About 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 71633806) has the molecular formula C20H30BClN4O3 and a molecular weight of 420.75 g/mol. Its IUPAC name is 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 71633806
• Molecular Formula: C20H30BClN4O3
• Molecular Weight: 420.75 g/mol
• Exact Mass: 420.21
• IUPAC Name: 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC1(C)OB(c2cnc(N(C3CC3)[C@H]3CCCN(C(=O)CCl)C3)nc2)OC1(C)C
• InChI: InChI=1S/C20H30BClN4O3/c1-19(2)20(3,4)29-21(28-19)14-11-23-18(24-12-14)26(15-7-8-15)16-6-5-9-25(13-16)17(27)10-22/h11-12,15-16H,5-10,13H2,1-4H3/t16-/m0/s1
• InChIKey: AJJKLPICIBLWAZ-INIZCTEOSA-N
• XLogP: 1.97
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.75
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 71633806) is 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is CC1(C)OB(c2cnc(N(C3CC3)[C@H]3CCCN(C(=O)CCl)C3)nc2)OC1(C)C.

What is the InChIKey of 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is AJJKLPICIBLWAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30BClN4O3/c1-19(2)20(3,4)29-21(28-19)14-11-23-18(24-12-14)26(15-7-8-15)16-6-5-9-25(13-16)17(27)10-22/h11-12,15-16H,5-10,13H2,1-4H3/t16-/m0/s1.

What are the key properties of 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?

2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 420.75 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 71633806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).