4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C23H28N6O3 — CID 18545657

IUPAC4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ccc(N4CCN(C)CC4)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C23H28N6O3/c1-28-9-11-29(12-10-28)21-6-5-16(15-25-21)18-7-8-24-23(27-18)26-17-13-19(30-2)22(32-4)20(14-17)31-3/h5-8,13-15H,9-12H2,1-4H3,(H,24,26,27)
InChIKeyDZXCKZAXROLRCF-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.06
Rot. Bonds7

About 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 18545657) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID18545657
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ccc(N4CCN(C)CC4)nc3)n2)cc(OC)c1OC
InChIInChI=1S/C23H28N6O3/c1-28-9-11-29(12-10-28)21-6-5-16(15-25-21)18-7-8-24-23(27-18)26-17-13-19(30-2)22(32-4)20(14-17)31-3/h5-8,13-15H,9-12H2,1-4H3,(H,24,26,27)
InChIKeyDZXCKZAXROLRCF-UHFFFAOYSA-N
XLogP3.06
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 18545657) is 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is COc1cc(Nc2nccc(-c3ccc(N4CCN(C)CC4)nc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is DZXCKZAXROLRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-28-9-11-29(12-10-28)21-6-5-16(15-25-21)18-7-8-24-23(27-18)26-17-13-19(30-2)22(32-4)20(14-17)31-3/h5-8,13-15H,9-12H2,1-4H3,(H,24,26,27).
What are the key properties of 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 436.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 18545657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).