2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide

C20H23N7OS — CID 58974624

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCNCC4)s3)n2)c1
InChIInChI=1S/C20H23N7OS/c1-12-9-13(2)11-14(10-12)24-20-23-4-3-15(25-20)18-26-16(17(21)28)19(29-18)27-7-5-22-6-8-27/h3-4,9-11,22H,5-8H2,1-2H3,(H2,21,28)(H,23,24,25)
InChIKeyPIUXQNIXUQRJRG-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide (PubChem CID 58974624) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide
PubChem CID58974624
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCNCC4)s3)n2)c1
InChIInChI=1S/C20H23N7OS/c1-12-9-13(2)11-14(10-12)24-20-23-4-3-15(25-20)18-26-16(17(21)28)19(29-18)27-7-5-22-6-8-27/h3-4,9-11,22H,5-8H2,1-2H3,(H2,21,28)(H,23,24,25)
InChIKeyPIUXQNIXUQRJRG-UHFFFAOYSA-N
XLogP2.47
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide (CID 58974624) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCNCC4)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide?
The InChIKey is PIUXQNIXUQRJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-12-9-13(2)11-14(10-12)24-20-23-4-3-15(25-20)18-26-16(17(21)28)19(29-18)27-7-5-22-6-8-27/h3-4,9-11,22H,5-8H2,1-2H3,(H2,21,28)(H,23,24,25).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperazin-1-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58974624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).