N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C26H22F3N7O2 — CID 86302101

IUPACN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C26H22F3N7O2/c1-15-8-9-20(36-25(38)35-18-6-2-4-16(10-18)26(27,28)29)12-22(15)23(37)33-21-13-31-24(32-14-21)34-19-7-3-5-17(30)11-19/h2-14H,30H2,1H3,(H,33,37)(H,31,32,34)(H2,35,36,38)
InChIKeyXTTAMYPUDMEQIE-UHFFFAOYSA-N
MW521.50 g/mol
LogP6.03
Rot. Bonds6

About N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 86302101) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID86302101
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C26H22F3N7O2/c1-15-8-9-20(36-25(38)35-18-6-2-4-16(10-18)26(27,28)29)12-22(15)23(37)33-21-13-31-24(32-14-21)34-19-7-3-5-17(30)11-19/h2-14H,30H2,1H3,(H,33,37)(H,31,32,34)(H2,35,36,38)
InChIKeyXTTAMYPUDMEQIE-UHFFFAOYSA-N
XLogP6.03
TPSA134.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 86302101) is N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1.
What is the InChIKey of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is XTTAMYPUDMEQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-15-8-9-20(36-25(38)35-18-6-2-4-16(10-18)26(27,28)29)12-22(15)23(37)33-21-13-31-24(32-14-21)34-19-7-3-5-17(30)11-19/h2-14H,30H2,1H3,(H,33,37)(H,31,32,34)(H2,35,36,38).
What are the key properties of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 521.50 g/mol, XLogP of 6.03, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 86302101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).