4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide

C28H34N8O2 — CID 175064106

IUPAC4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1ncc(-c2ccc(C(=O)NC)cc2)c(NCC(C)(C)C)n1
InChIInChI=1S/C28H34N8O2/c1-7-38-23-14-20(25-35-32-17-36(25)6)12-13-22(23)33-27-30-15-21(24(34-27)31-16-28(2,3)4)18-8-10-19(11-9-18)26(37)29-5/h8-15,17H,7,16H2,1-6H3,(H,29,37)(H2,30,31,33,34)
InChIKeyVZTXXBVNZOFQBO-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.90
Rot. Bonds9

About 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide

4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide (PubChem CID 175064106) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide
PubChem CID175064106
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Name4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide
SMILESCCOc1cc(-c2nncn2C)ccc1Nc1ncc(-c2ccc(C(=O)NC)cc2)c(NCC(C)(C)C)n1
InChIInChI=1S/C28H34N8O2/c1-7-38-23-14-20(25-35-32-17-36(25)6)12-13-22(23)33-27-30-15-21(24(34-27)31-16-28(2,3)4)18-8-10-19(11-9-18)26(37)29-5/h8-15,17H,7,16H2,1-6H3,(H,29,37)(H2,30,31,33,34)
InChIKeyVZTXXBVNZOFQBO-UHFFFAOYSA-N
XLogP4.90
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

CID 6539956
CID 6539956
CID 77846902
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CID 156775102
CID 156775102
CID 54768802
CID 54768802
CID 54770807
CID 54770807
CID 54771711
CID 54771711
CID 162423124
CID 162423124
CID 20817330
CID 20817330
CID 20817403
CID 20817403
CID 20817416
CID 20817416
CID 20817425
CID 20817425
CID 22346947
CID 22346947

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide?
The IUPAC name of 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide (CID 175064106) is 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide?
The canonical SMILES for 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide is CCOc1cc(-c2nncn2C)ccc1Nc1ncc(-c2ccc(C(=O)NC)cc2)c(NCC(C)(C)C)n1.
What is the InChIKey of 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide?
The InChIKey is VZTXXBVNZOFQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-7-38-23-14-20(25-35-32-17-36(25)6)12-13-22(23)33-27-30-15-21(24(34-27)31-16-28(2,3)4)18-8-10-19(11-9-18)26(37)29-5/h8-15,17H,7,16H2,1-6H3,(H,29,37)(H2,30,31,33,34).
What are the key properties of 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide?
4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide has a molecular weight of 514.63 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropylamino)-2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 175064106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).