6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine

C26H32N6O2 — CID 73213506

IUPAC6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine
SMILESCC(CNc1cc(-c2ccc(N3CCN(C)CC3)nc2)ncn1)c1ccccc1OC1COC1
InChIInChI=1S/C26H32N6O2/c1-19(22-5-3-4-6-24(22)34-21-16-33-17-21)14-27-25-13-23(29-18-30-25)20-7-8-26(28-15-20)32-11-9-31(2)10-12-32/h3-8,13,15,18-19,21H,9-12,14,16-17H2,1-2H3,(H,27,29,30)
InChIKeySBZAPGHMXKMGGZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.28
Rot. Bonds8

About 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine

6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine (PubChem CID 73213506) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine
PubChem CID73213506
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine
SMILESCC(CNc1cc(-c2ccc(N3CCN(C)CC3)nc2)ncn1)c1ccccc1OC1COC1
InChIInChI=1S/C26H32N6O2/c1-19(22-5-3-4-6-24(22)34-21-16-33-17-21)14-27-25-13-23(29-18-30-25)20-7-8-26(28-15-20)32-11-9-31(2)10-12-32/h3-8,13,15,18-19,21H,9-12,14,16-17H2,1-2H3,(H,27,29,30)
InChIKeySBZAPGHMXKMGGZ-UHFFFAOYSA-N
XLogP3.28
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine?
The IUPAC name of 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine (CID 73213506) is 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine?
The canonical SMILES for 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine is CC(CNc1cc(-c2ccc(N3CCN(C)CC3)nc2)ncn1)c1ccccc1OC1COC1.
What is the InChIKey of 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine?
The InChIKey is SBZAPGHMXKMGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-19(22-5-3-4-6-24(22)34-21-16-33-17-21)14-27-25-13-23(29-18-30-25)20-7-8-26(28-15-20)32-11-9-31(2)10-12-32/h3-8,13,15,18-19,21H,9-12,14,16-17H2,1-2H3,(H,27,29,30).
What are the key properties of 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine?
6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine has a molecular weight of 460.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-[2-[2-(oxetan-3-yloxy)phenyl]propyl]pyrimidin-4-amine is sourced from PubChem (CID 73213506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).