N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C19H34BN5O2 — CID 99867918

About N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 99867918) has the molecular formula C19H34BN5O2 and a molecular weight of 375.33 g/mol. Its IUPAC name is N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• PubChem CID: 99867918
• Molecular Formula: C19H34BN5O2
• Molecular Weight: 375.33 g/mol
• Exact Mass: 375.28
• IUPAC Name: N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• SMILES: CN(C[C@@H]1CCCN(CCN)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C19H34BN5O2/c1-18(2)19(3,4)27-20(26-18)16-11-22-17(23-12-16)24(5)13-15-7-6-9-25(14-15)10-8-21/h11-12,15H,6-10,13-14,21H2,1-5H3/t15-/m0/s1
• InChIKey: SMPFFUMVJLMTGR-HNNXBMFYSA-N
• XLogP: 0.88
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.33
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The IUPAC name of N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 99867918) is N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The canonical SMILES for N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CN(C[C@@H]1CCCN(CCN)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The InChIKey is SMPFFUMVJLMTGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H34BN5O2/c1-18(2)19(3,4)27-20(26-18)16-11-22-17(23-12-16)24(5)13-15-7-6-9-25(14-15)10-8-21/h11-12,15H,6-10,13-14,21H2,1-5H3/t15-/m0/s1.

What are the key properties of N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 375.33 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 99867918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).