N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide

C24H25N7O2S — CID 122286996

IUPACN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)Nc1ccc(Nc2nc(C)cc(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C24H25N7O2S/c1-4-5-20-22(34-31-30-20)23(32)27-17-6-8-18(9-7-17)28-24-25-15(2)14-21(29-24)26-16-10-12-19(33-3)13-11-16/h6-14H,4-5H2,1-3H3,(H,27,32)(H2,25,26,28,29)
InChIKeyVYJSVYZGXPBPOV-UHFFFAOYSA-N
MW475.58 g/mol
LogP5.34
Rot. Bonds9

About N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 122286996) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide
PubChem CID122286996
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)Nc1ccc(Nc2nc(C)cc(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C24H25N7O2S/c1-4-5-20-22(34-31-30-20)23(32)27-17-6-8-18(9-7-17)28-24-25-15(2)14-21(29-24)26-16-10-12-19(33-3)13-11-16/h6-14H,4-5H2,1-3H3,(H,27,32)(H2,25,26,28,29)
InChIKeyVYJSVYZGXPBPOV-UHFFFAOYSA-N
XLogP5.34
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]-4-propylthiadiazole-5-carboxamide
CID 122291552
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 122286938
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994
2-cyclopentyl-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 27478141
2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide
CID 122325809
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide
CID 122287135
2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122287056
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-4-butoxybenzamide
CID 27621694
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-methylthiadiazole-5-carboxamide
CID 122287247
1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 122287082

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide (CID 122286996) is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)Nc1ccc(Nc2nc(C)cc(Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is VYJSVYZGXPBPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-4-5-20-22(34-31-30-20)23(32)27-17-6-8-18(9-7-17)28-24-25-15(2)14-21(29-24)26-16-10-12-19(33-3)13-11-16/h6-14H,4-5H2,1-3H3,(H,27,32)(H2,25,26,28,29).
What are the key properties of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide?
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 475.58 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 122286996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).