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

C22H24N8S — CID 121347708

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1
InChIInChI=1S/C22H24N8S/c1-14-28-29-22(31-14)19-12-24-20(27-21(19)26-18-7-4-8-23-11-18)16-6-3-5-15(9-16)17-10-25-30(2)13-17/h3,5-6,9-10,12-13,18,23H,4,7-8,11H2,1-2H3,(H,24,26,27)
InChIKeyHOBBAZIZPRIAGI-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.53
Rot. Bonds5

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

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine (PubChem CID 121347708) has the molecular formula C22H24N8S and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
PubChem CID121347708
Molecular FormulaC22H24N8S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1
InChIInChI=1S/C22H24N8S/c1-14-28-29-22(31-14)19-12-24-20(27-21(19)26-18-7-4-8-23-11-18)16-6-3-5-15(9-16)17-10-25-30(2)13-17/h3,5-6,9-10,12-13,18,23H,4,7-8,11H2,1-2H3,(H,24,26,27)
InChIKeyHOBBAZIZPRIAGI-UHFFFAOYSA-N
XLogP3.53
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine (CID 121347708) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCNC2)s1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine?
The InChIKey is HOBBAZIZPRIAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8S/c1-14-28-29-22(31-14)19-12-24-20(27-21(19)26-18-7-4-8-23-11-18)16-6-3-5-15(9-16)17-10-25-30(2)13-17/h3,5-6,9-10,12-13,18,23H,4,7-8,11H2,1-2H3,(H,24,26,27).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine has a molecular weight of 432.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 121347708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).