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

C22H21N7OS — CID 58974804

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NCc4cccnc4)s3)n2)c1
InChIInChI=1S/C22H21N7OS/c1-13-8-14(2)10-16(9-13)27-22-25-7-5-17(28-22)20-29-18(19(23)30)21(31-20)26-12-15-4-3-6-24-11-15/h3-11,26H,12H2,1-2H3,(H2,23,30)(H,25,27,28)
InChIKeyUOBNHXUJCIHPPV-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.07
Rot. Bonds7

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

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide (PubChem CID 58974804) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide
PubChem CID58974804
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NCc4cccnc4)s3)n2)c1
InChIInChI=1S/C22H21N7OS/c1-13-8-14(2)10-16(9-13)27-22-25-7-5-17(28-22)20-29-18(19(23)30)21(31-20)26-12-15-4-3-6-24-11-15/h3-11,26H,12H2,1-2H3,(H2,23,30)(H,25,27,28)
InChIKeyUOBNHXUJCIHPPV-UHFFFAOYSA-N
XLogP4.07
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.07
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-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide (CID 58974804) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(NCc4cccnc4)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is UOBNHXUJCIHPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS/c1-13-8-14(2)10-16(9-13)27-22-25-7-5-17(28-22)20-29-18(19(23)30)21(31-20)26-12-15-4-3-6-24-11-15/h3-11,26H,12H2,1-2H3,(H2,23,30)(H,25,27,28).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 4.07, 7 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-(pyridin-3-ylmethylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).