N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide

C26H27N5O2S — CID 122287135

IUPACN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)CCc4sccc4C)cc3)n2)cc1
InChIInChI=1S/C26H27N5O2S/c1-17-14-15-34-23(17)12-13-25(32)29-20-4-6-21(7-5-20)30-26-27-18(2)16-24(31-26)28-19-8-10-22(33-3)11-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,29,32)(H2,27,28,30,31)
InChIKeyJFHRXGWVVGLDPI-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.22
Rot. Bonds9

About N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide

N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide (PubChem CID 122287135) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide
PubChem CID122287135
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC NameN-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)CCc4sccc4C)cc3)n2)cc1
InChIInChI=1S/C26H27N5O2S/c1-17-14-15-34-23(17)12-13-25(32)29-20-4-6-21(7-5-20)30-26-27-18(2)16-24(31-26)28-19-8-10-22(33-3)11-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,29,32)(H2,27,28,30,31)
InChIKeyJFHRXGWVVGLDPI-UHFFFAOYSA-N
XLogP6.22
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 44527739
2-cyclopentyl-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 27478141
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 122287106
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide
CID 122286996
2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122287056
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
2-(4-methoxy-3-methylphenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122296155
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methylthiophen-2-yl)propanamide
CID 122325522
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide?
The IUPAC name of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide (CID 122287135) is N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide.
What is the SMILES notation for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide?
The canonical SMILES for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)CCc4sccc4C)cc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide?
The InChIKey is JFHRXGWVVGLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-17-14-15-34-23(17)12-13-25(32)29-20-4-6-21(7-5-20)30-26-27-18(2)16-24(31-26)28-19-8-10-22(33-3)11-9-19/h4-11,14-16H,12-13H2,1-3H3,(H,29,32)(H2,27,28,30,31).
What are the key properties of N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide?
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide has a molecular weight of 473.60 g/mol, XLogP of 6.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylthiophen-2-yl)propanamide is sourced from PubChem (CID 122287135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).