2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C23H22N6OS — CID 72944545

IUPAC2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ncc(-c2cccc(-c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cn3)c2)s1
InChIInChI=1S/C23H22N6OS/c1-16-24-13-21(31-16)17-5-4-6-18(9-17)23-25-10-19(11-26-23)20-12-27-29(14-20)15-22(30)28-7-2-3-8-28/h4-6,9-14H,2-3,7-8,15H2,1H3
InChIKeyYASDDOBMPRFOII-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.06
Rot. Bonds5

About 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 72944545) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID72944545
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ncc(-c2cccc(-c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cn3)c2)s1
InChIInChI=1S/C23H22N6OS/c1-16-24-13-21(31-16)17-5-4-6-18(9-17)23-25-10-19(11-26-23)20-12-27-29(14-20)15-22(30)28-7-2-3-8-28/h4-6,9-14H,2-3,7-8,15H2,1H3
InChIKeyYASDDOBMPRFOII-UHFFFAOYSA-N
XLogP4.06
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 72944545) is 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1ncc(-c2cccc(-c3ncc(-c4cnn(CC(=O)N5CCCC5)c4)cn3)c2)s1.
What is the InChIKey of 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YASDDOBMPRFOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-16-24-13-21(31-16)17-5-4-6-18(9-17)23-25-10-19(11-26-23)20-12-27-29(14-20)15-22(30)28-7-2-3-8-28/h4-6,9-14H,2-3,7-8,15H2,1H3.
What are the key properties of 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 430.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 72944545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).