3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H28F3N5O — CID 11677657

IUPAC3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(C)(C)CN(C)C)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C27H28F3N5O/c1-17-6-8-20(12-19(17)9-7-18-14-32-25(31)33-15-18)24(36)34-23-13-21(27(28,29)30)10-11-22(23)26(2,3)16-35(4)5/h6,8,10-15H,16H2,1-5H3,(H,34,36)(H2,31,32,33)
InChIKeyOSEYNFWUISNDOY-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.88
Rot. Bonds5

About 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 11677657) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID11677657
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(C)(C)CN(C)C)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C27H28F3N5O/c1-17-6-8-20(12-19(17)9-7-18-14-32-25(31)33-15-18)24(36)34-23-13-21(27(28,29)30)10-11-22(23)26(2,3)16-35(4)5/h6,8,10-15H,16H2,1-5H3,(H,34,36)(H2,31,32,33)
InChIKeyOSEYNFWUISNDOY-UHFFFAOYSA-N
XLogP4.88
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 11677657) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(C)(C)CN(C)C)cc1C#Cc1cnc(N)nc1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is OSEYNFWUISNDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-17-6-8-20(12-19(17)9-7-18-14-32-25(31)33-15-18)24(36)34-23-13-21(27(28,29)30)10-11-22(23)26(2,3)16-35(4)5/h6,8,10-15H,16H2,1-5H3,(H,34,36)(H2,31,32,33).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 495.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 11677657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).