4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C19H30N6 — CID 56868687

IUPAC4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN1CCN(c2cc(N3C[C@@H]4C5CCC(CC5)[C@@H]4C3)nc(N)n2)CC1
InChIInChI=1S/C19H30N6/c1-23-6-8-24(9-7-23)17-10-18(22-19(20)21-17)25-11-15-13-2-3-14(5-4-13)16(15)12-25/h10,13-16H,2-9,11-12H2,1H3,(H2,20,21,22)/t13?,14?,15-,16+
InChIKeyRJGKJOSFIWBBJE-STONLHKKSA-N
MW342.49 g/mol
LogP1.68
Rot. Bonds2

About 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 56868687) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID56868687
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN1CCN(c2cc(N3C[C@@H]4C5CCC(CC5)[C@@H]4C3)nc(N)n2)CC1
InChIInChI=1S/C19H30N6/c1-23-6-8-24(9-7-23)17-10-18(22-19(20)21-17)25-11-15-13-2-3-14(5-4-13)16(15)12-25/h10,13-16H,2-9,11-12H2,1H3,(H2,20,21,22)/t13?,14?,15-,16+
InChIKeyRJGKJOSFIWBBJE-STONLHKKSA-N
XLogP1.68
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 56868687) is 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is CN1CCN(c2cc(N3C[C@@H]4C5CCC(CC5)[C@@H]4C3)nc(N)n2)CC1.
What is the InChIKey of 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is RJGKJOSFIWBBJE-STONLHKKSA-N. The full InChI is InChI=1S/C19H30N6/c1-23-6-8-24(9-7-23)17-10-18(22-19(20)21-17)25-11-15-13-2-3-14(5-4-13)16(15)12-25/h10,13-16H,2-9,11-12H2,1H3,(H2,20,21,22)/t13?,14?,15-,16+.
What are the key properties of 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 342.49 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 56868687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).