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

C21H36BN5O2 — CID 71633844

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

N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 71633844) has the molecular formula C21H36BN5O2 and a molecular weight of 401.36 g/mol. Its IUPAC name is N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• PubChem CID: 71633844
• Molecular Formula: C21H36BN5O2
• Molecular Weight: 401.36 g/mol
• Exact Mass: 401.30
• IUPAC Name: N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• SMILES: CC1(C)OB(c2cnc(N(CC3CCN(CCN)CC3)C3CC3)nc2)OC1(C)C
• InChI: InChI=1S/C21H36BN5O2/c1-20(2)21(3,4)29-22(28-20)17-13-24-19(25-14-17)27(18-5-6-18)15-16-7-10-26(11-8-16)12-9-23/h13-14,16,18H,5-12,15,23H2,1-4H3
• InChIKey: QMKNQYPNVLRJDH-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.36
LogP ≤ 5	1.42
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-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The IUPAC name of N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 71633844) is N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC1(C)OB(c2cnc(N(CC3CCN(CCN)CC3)C3CC3)nc2)OC1(C)C.

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

The InChIKey is QMKNQYPNVLRJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BN5O2/c1-20(2)21(3,4)29-22(28-20)17-13-24-19(25-14-17)27(18-5-6-18)15-16-7-10-26(11-8-16)12-9-23/h13-14,16,18H,5-12,15,23H2,1-4H3.

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

N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 401.36 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 71633844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).