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

C23H26N8OS — CID 121357844

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCOCC2)s1
InChIInChI=1S/C23H26N8OS/c1-16-28-29-23(33-16)20-14-25-21(27-22(20)24-6-7-31-8-10-32-11-9-31)18-5-3-4-17(12-18)19-13-26-30(2)15-19/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,27)
InChIKeyKXICWWUXDNOEEY-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.12
Rot. Bonds7

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

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine (PubChem CID 121357844) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
PubChem CID121357844
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCOCC2)s1
InChIInChI=1S/C23H26N8OS/c1-16-28-29-23(33-16)20-14-25-21(27-22(20)24-6-7-31-8-10-32-11-9-31)18-5-3-4-17(12-18)19-13-26-30(2)15-19/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,27)
InChIKeyKXICWWUXDNOEEY-UHFFFAOYSA-N
XLogP3.12
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine (CID 121357844) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-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-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCOCC2)s1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
The InChIKey is KXICWWUXDNOEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-16-28-29-23(33-16)20-14-25-21(27-22(20)24-6-7-31-8-10-32-11-9-31)18-5-3-4-17(12-18)19-13-26-30(2)15-19/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine has a molecular weight of 462.58 g/mol, XLogP of 3.12, 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]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 121357844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).