N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C23H18N8OS — CID 122317139

IUPACN-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc4nsnc4c3)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C23H18N8OS/c1-14-25-21(13-22(26-14)29-20-4-2-3-11-24-20)27-16-6-8-17(9-7-16)28-23(32)15-5-10-18-19(12-15)31-33-30-18/h2-13H,1H3,(H,28,32)(H2,24,25,26,27,29)
InChIKeyAPHGPMVZFCVYAK-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.92
Rot. Bonds6

About N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 122317139) has the molecular formula C23H18N8OS and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID122317139
Molecular FormulaC23H18N8OS
Molecular Weight454.52 g/mol
Exact Mass454.13
IUPAC NameN-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESCc1nc(Nc2ccc(NC(=O)c3ccc4nsnc4c3)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C23H18N8OS/c1-14-25-21(13-22(26-14)29-20-4-2-3-11-24-20)27-16-6-8-17(9-7-16)28-23(32)15-5-10-18-19(12-15)31-33-30-18/h2-13H,1H3,(H,28,32)(H2,24,25,26,27,29)
InChIKeyAPHGPMVZFCVYAK-UHFFFAOYSA-N
XLogP4.92
TPSA117.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-tert-butyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316986
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122317045
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]thiophene-3-carboxamide
CID 122317137
2-methoxy-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122317288
2,4-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122317031
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
CID 122317189
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316969
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122296069
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 122317010
1-methyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-oxopyridine-3-carboxamide
CID 122317146
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 122317139) is N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is Cc1nc(Nc2ccc(NC(=O)c3ccc4nsnc4c3)cc2)cc(Nc2ccccn2)n1.
What is the InChIKey of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is APHGPMVZFCVYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8OS/c1-14-25-21(13-22(26-14)29-20-4-2-3-11-24-20)27-16-6-8-17(9-7-16)28-23(32)15-5-10-18-19(12-15)31-33-30-18/h2-13H,1H3,(H,28,32)(H2,24,25,26,27,29).
What are the key properties of N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 122317139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).