4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine

C24H24Cl2N8O3 — CID 156730480

IUPAC4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCOCC4)c3)n2)c1Cl
InChIInChI=1S/C24H24Cl2N8O3/c1-35-17-10-18(36-2)20(26)21(19(17)25)32-22-16(4-3-7-27-22)23-28-13-29-24(33-23)31-14-11-30-34(12-14)15-5-8-37-9-6-15/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,27,32)(H,28,29,31,33)
InChIKeyHVIMAXORBAESDU-UHFFFAOYSA-N
MW543.42 g/mol
LogP5.29
Rot. Bonds8

About 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 156730480) has the molecular formula C24H24Cl2N8O3 and a molecular weight of 543.42 g/mol. Its IUPAC name is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID156730480
Molecular FormulaC24H24Cl2N8O3
Molecular Weight543.42 g/mol
Exact Mass542.13
IUPAC Name4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCOCC4)c3)n2)c1Cl
InChIInChI=1S/C24H24Cl2N8O3/c1-35-17-10-18(36-2)20(26)21(19(17)25)32-22-16(4-3-7-27-22)23-28-13-29-24(33-23)31-14-11-30-34(12-14)15-5-8-37-9-6-15/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,27,32)(H,28,29,31,33)
InChIKeyHVIMAXORBAESDU-UHFFFAOYSA-N
XLogP5.29
TPSA121.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 156730480) is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(C4CCOCC4)c3)n2)c1Cl.
What is the InChIKey of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is HVIMAXORBAESDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N8O3/c1-35-17-10-18(36-2)20(26)21(19(17)25)32-22-16(4-3-7-27-22)23-28-13-29-24(33-23)31-14-11-30-34(12-14)15-5-8-37-9-6-15/h3-4,7,10-13,15H,5-6,8-9H2,1-2H3,(H,27,32)(H,28,29,31,33).
What are the key properties of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 543.42 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 156730480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).