3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide

C22H20N8O2 — CID 71170673

IUPAC3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(Nc3ncncc3-c3cc(N)ncn3)c2)ccn1
InChIInChI=1S/C22H20N8O2/c1-13-3-4-14(22(31)29-15-5-6-25-20(8-15)32-2)7-17(13)30-21-16(10-24-11-28-21)18-9-19(23)27-12-26-18/h3-12H,1-2H3,(H2,23,26,27)(H,24,28,30)(H,25,29,31)
InChIKeyOVJPQBFICCNTON-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.22
Rot. Bonds6

About 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide

3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide (PubChem CID 71170673) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide
PubChem CID71170673
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide
SMILESCOc1cc(NC(=O)c2ccc(C)c(Nc3ncncc3-c3cc(N)ncn3)c2)ccn1
InChIInChI=1S/C22H20N8O2/c1-13-3-4-14(22(31)29-15-5-6-25-20(8-15)32-2)7-17(13)30-21-16(10-24-11-28-21)18-9-19(23)27-12-26-18/h3-12H,1-2H3,(H2,23,26,27)(H,24,28,30)(H,25,29,31)
InChIKeyOVJPQBFICCNTON-UHFFFAOYSA-N
XLogP3.22
TPSA140.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
CID 24742960
4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24742704
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 24742867
N-[3-[[5-[6-(cyclopropylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 24742275
4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16746774
3-[[(6-aminopyrimidin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-phenylbenzamide
CID 143416898
N-(4-bromo-3-methylphenyl)-2-methoxypyridine-4-carboxamide
CID 110863112
2-methoxy-N-pyridin-3-ylpyridine-4-carboxamide
CID 84580431
4-chloro-N-(2-methoxy-4-pyridinyl)pyridine-3-carboxamide
CID 112739518
3-amino-4-methyl-N-pyrimidin-5-ylbenzamide
CID 107587369

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide?
The IUPAC name of 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide (CID 71170673) is 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide.
What is the SMILES notation for 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide?
The canonical SMILES for 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide is COc1cc(NC(=O)c2ccc(C)c(Nc3ncncc3-c3cc(N)ncn3)c2)ccn1.
What is the InChIKey of 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide?
The InChIKey is OVJPQBFICCNTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-13-3-4-14(22(31)29-15-5-6-25-20(8-15)32-2)7-17(13)30-21-16(10-24-11-28-21)18-9-19(23)27-12-26-18/h3-12H,1-2H3,(H2,23,26,27)(H,24,28,30)(H,25,29,31).
What are the key properties of 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide?
3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide has a molecular weight of 428.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-aminopyrimidin-4-yl)pyrimidin-4-yl]amino]-N-(2-methoxy-4-pyridinyl)-4-methylbenzamide is sourced from PubChem (CID 71170673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).