(1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane

C15H23N5 — CID 57398176

IUPAC(1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane
SMILESCN1CCN(c2cc(N3[C@@H]4CCC[C@@H]3C4)ncn2)CC1
InChIInChI=1S/C15H23N5/c1-18-5-7-19(8-6-18)14-10-15(17-11-16-14)20-12-3-2-4-13(20)9-12/h10-13H,2-9H2,1H3/t12-,13-/m1/s1
InChIKeyFSEDQYZAGDYOBK-CHWSQXEVSA-N
MW273.38 g/mol
LogP1.36
Rot. Bonds2

About (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane

(1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane (PubChem CID 57398176) has the molecular formula C15H23N5 and a molecular weight of 273.38 g/mol. Its IUPAC name is (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane
PubChem CID57398176
Molecular FormulaC15H23N5
Molecular Weight273.38 g/mol
Exact Mass273.20
IUPAC Name(1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane
SMILESCN1CCN(c2cc(N3[C@@H]4CCC[C@@H]3C4)ncn2)CC1
InChIInChI=1S/C15H23N5/c1-18-5-7-19(8-6-18)14-10-15(17-11-16-14)20-12-3-2-4-13(20)9-12/h10-13H,2-9H2,1H3/t12-,13-/m1/s1
InChIKeyFSEDQYZAGDYOBK-CHWSQXEVSA-N
XLogP1.36
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane?
The IUPAC name of (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane (CID 57398176) is (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane is CN1CCN(c2cc(N3[C@@H]4CCC[C@@H]3C4)ncn2)CC1.
What is the InChIKey of (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane?
The InChIKey is FSEDQYZAGDYOBK-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23N5/c1-18-5-7-19(8-6-18)14-10-15(17-11-16-14)20-12-3-2-4-13(20)9-12/h10-13H,2-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane?
(1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane has a molecular weight of 273.38 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 57398176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).