2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine

C22H24N8O2S2 — CID 121357882

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CN(S(C)(=O)=O)C2)s1
InChIInChI=1S/C22H24N8O2S2/c1-14-27-28-22(33-14)19-10-24-20(17-6-4-5-16(7-17)18-9-25-29(2)13-18)26-21(19)23-8-15-11-30(12-15)34(3,31)32/h4-7,9-10,13,15H,8,11-12H2,1-3H3,(H,23,24,26)
InChIKeyHSJGUJMLHMBFCN-UHFFFAOYSA-N
MW496.62 g/mol
LogP2.67
Rot. Bonds7

About 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine

2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (PubChem CID 121357882) has the molecular formula C22H24N8O2S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
PubChem CID121357882
Molecular FormulaC22H24N8O2S2
Molecular Weight496.62 g/mol
Exact Mass496.15
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CN(S(C)(=O)=O)C2)s1
InChIInChI=1S/C22H24N8O2S2/c1-14-27-28-22(33-14)19-10-24-20(17-6-4-5-16(7-17)18-9-25-29(2)13-18)26-21(19)23-8-15-11-30(12-15)34(3,31)32/h4-7,9-10,13,15H,8,11-12H2,1-3H3,(H,23,24,26)
InChIKeyHSJGUJMLHMBFCN-UHFFFAOYSA-N
XLogP2.67
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (CID 121357882) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCC2CN(S(C)(=O)=O)C2)s1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The InChIKey is HSJGUJMLHMBFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S2/c1-14-27-28-22(33-14)19-10-24-20(17-6-4-5-16(7-17)18-9-25-29(2)13-18)26-21(19)23-8-15-11-30(12-15)34(3,31)32/h4-7,9-10,13,15H,8,11-12H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine has a molecular weight of 496.62 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 121357882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).