3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide

C26H31F3N8O3 — CID 89091756

IUPAC3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESC=CNc1cnc(N(C)CCOC)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C(F)(F)F
InChIInChI=1S/C26H31F3N8O3/c1-7-31-18-14-32-24(37(5)10-11-39-6)35-21(18)22(30)33-17-12-15(8-9-16(17)26(27,28)29)23(38)34-20-13-19(40-36-20)25(2,3)4/h7-9,12-14,31H,1,10-11H2,2-6H3,(H2,30,33)(H,34,36,38)
InChIKeySJHZUTWNQPBBLX-UHFFFAOYSA-N
MW560.58 g/mol
LogP4.71
Rot. Bonds10

About 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide

3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 89091756) has the molecular formula C26H31F3N8O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID89091756
Molecular FormulaC26H31F3N8O3
Molecular Weight560.58 g/mol
Exact Mass560.25
IUPAC Name3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESC=CNc1cnc(N(C)CCOC)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C(F)(F)F
InChIInChI=1S/C26H31F3N8O3/c1-7-31-18-14-32-24(37(5)10-11-39-6)35-21(18)22(30)33-17-12-15(8-9-16(17)26(27,28)29)23(38)34-20-13-19(40-36-20)25(2,3)4/h7-9,12-14,31H,1,10-11H2,2-6H3,(H2,30,33)(H,34,36,38)
InChIKeySJHZUTWNQPBBLX-UHFFFAOYSA-N
XLogP4.71
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide (CID 89091756) is 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide is C=CNc1cnc(N(C)CCOC)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C(F)(F)F.
What is the InChIKey of 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is SJHZUTWNQPBBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O3/c1-7-31-18-14-32-24(37(5)10-11-39-6)35-21(18)22(30)33-17-12-15(8-9-16(17)26(27,28)29)23(38)34-20-13-19(40-36-20)25(2,3)4/h7-9,12-14,31H,1,10-11H2,2-6H3,(H2,30,33)(H,34,36,38).
What are the key properties of 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide?
3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 560.58 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[5-(ethenylamino)-2-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 89091756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).