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

C24H28N8S — CID 121357888

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C2CCNCC2)s1
InChIInChI=1S/C24H28N8S/c1-15(2)28-22-20(24-31-30-23(33-24)16-7-9-25-10-8-16)13-26-21(29-22)18-6-4-5-17(11-18)19-12-27-32(3)14-19/h4-6,11-16,25H,7-10H2,1-3H3,(H,26,28,29)
InChIKeyPSLJDZUBNJDMJP-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.35
Rot. Bonds6

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

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine (PubChem CID 121357888) has the molecular formula C24H28N8S and a molecular weight of 460.61 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine
PubChem CID121357888
Molecular FormulaC24H28N8S
Molecular Weight460.61 g/mol
Exact Mass460.22
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C2CCNCC2)s1
InChIInChI=1S/C24H28N8S/c1-15(2)28-22-20(24-31-30-23(33-24)16-7-9-25-10-8-16)13-26-21(29-22)18-6-4-5-17(11-18)19-12-27-32(3)14-19/h4-6,11-16,25H,7-10H2,1-3H3,(H,26,28,29)
InChIKeyPSLJDZUBNJDMJP-UHFFFAOYSA-N
XLogP4.35
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.35
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-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine (CID 121357888) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine is CC(C)Nc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1nnc(C2CCNCC2)s1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine?
The InChIKey is PSLJDZUBNJDMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8S/c1-15(2)28-22-20(24-31-30-23(33-24)16-7-9-25-10-8-16)13-26-21(29-22)18-6-4-5-17(11-18)19-12-27-32(3)14-19/h4-6,11-16,25H,7-10H2,1-3H3,(H,26,28,29).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine has a molecular weight of 460.61 g/mol, XLogP of 4.35, 6 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-piperidin-4-yl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 121357888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).