3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione

C24H24N6S — CID 70866625

IUPAC3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(=S)[nH]n2)cn1
InChIInChI=1S/C24H24N6S/c1-15(2)24(3,19-7-4-16(5-8-19)18-13-27-23(25)28-14-18)21-10-6-17(12-26-21)20-9-11-22(31)30-29-20/h4-15H,1-3H3,(H,30,31)(H2,25,27,28)
InChIKeyTZDUQDPOYYSJDI-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.20
Rot. Bonds5

About 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione

3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione (PubChem CID 70866625) has the molecular formula C24H24N6S and a molecular weight of 428.57 g/mol. Its IUPAC name is 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione
PubChem CID70866625
Molecular FormulaC24H24N6S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC Name3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(=S)[nH]n2)cn1
InChIInChI=1S/C24H24N6S/c1-15(2)24(3,19-7-4-16(5-8-19)18-13-27-23(25)28-14-18)21-10-6-17(12-26-21)20-9-11-22(31)30-29-20/h4-15H,1-3H3,(H,30,31)(H2,25,27,28)
InChIKeyTZDUQDPOYYSJDI-UHFFFAOYSA-N
XLogP5.20
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione?
The IUPAC name of 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione (CID 70866625) is 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione.
What is the SMILES notation for 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione?
The canonical SMILES for 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1ccc(-c2ccc(=S)[nH]n2)cn1.
What is the InChIKey of 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione?
The InChIKey is TZDUQDPOYYSJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6S/c1-15(2)24(3,19-7-4-16(5-8-19)18-13-27-23(25)28-14-18)21-10-6-17(12-26-21)20-9-11-22(31)30-29-20/h4-15H,1-3H3,(H,30,31)(H2,25,27,28).
What are the key properties of 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione?
3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione has a molecular weight of 428.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-1H-pyridazine-6-thione is sourced from PubChem (CID 70866625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).