N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide

C22H21F3N8O4 — CID 118385317

IUPACN-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
SMILESNc1ncc(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCOCC4)c3)nn2)cn1
InChIInChI=1S/C22H21F3N8O4/c23-22(24,25)37-17-3-1-13(9-16(17)29-19(34)12-33-5-7-36-8-6-33)20(35)30-18-4-2-15(31-32-18)14-10-27-21(26)28-11-14/h1-4,9-11H,5-8,12H2,(H,29,34)(H2,26,27,28)(H,30,32,35)
InChIKeyGVWCKEOHKHZCJO-UHFFFAOYSA-N
MW518.46 g/mol
LogP1.94
Rot. Bonds7

About N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide

N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide (PubChem CID 118385317) has the molecular formula C22H21F3N8O4 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
PubChem CID118385317
Molecular FormulaC22H21F3N8O4
Molecular Weight518.46 g/mol
Exact Mass518.16
IUPAC NameN-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
SMILESNc1ncc(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCOCC4)c3)nn2)cn1
InChIInChI=1S/C22H21F3N8O4/c23-22(24,25)37-17-3-1-13(9-16(17)29-19(34)12-33-5-7-36-8-6-33)20(35)30-18-4-2-15(31-32-18)14-10-27-21(26)28-11-14/h1-4,9-11H,5-8,12H2,(H,29,34)(H2,26,27,28)(H,30,32,35)
InChIKeyGVWCKEOHKHZCJO-UHFFFAOYSA-N
XLogP1.94
TPSA157.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-(3-fluorophenyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385301
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484
N-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385278
N-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 118385748
3-[(2-morpholin-4-ylacetyl)amino]-N-[5-(1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 118385736
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 122500892
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
2-morpholin-4-yl-N-[5-[2-(4-pyrimidin-5-ylphenyl)acetyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 160927857
N-[5-(5-methyl-1,3-thiazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118392601
N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 118390259
N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385809
2-[3-[3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 142796000

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide (CID 118385317) is N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide is Nc1ncc(-c2ccc(NC(=O)c3ccc(OC(F)(F)F)c(NC(=O)CN4CCOCC4)c3)nn2)cn1.
What is the InChIKey of N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide?
The InChIKey is GVWCKEOHKHZCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O4/c23-22(24,25)37-17-3-1-13(9-16(17)29-19(34)12-33-5-7-36-8-6-33)20(35)30-18-4-2-15(31-32-18)14-10-27-21(26)28-11-14/h1-4,9-11H,5-8,12H2,(H,29,34)(H2,26,27,28)(H,30,32,35).
What are the key properties of N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide?
N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 518.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 118385317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).