3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C24H20F3N7O — CID 25210550

IUPAC3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIInChI=1S/C24H20F3N7O/c1-14-2-3-16(23(35)33-19-11-17(6-8-28-19)24(25,26)27)10-15(14)7-9-34-13-31-20-21(32-18-4-5-18)29-12-30-22(20)34/h2-3,6-13,18H,4-5H2,1H3,(H,28,33,35)(H,29,30,32)/b9-7+
InChIKeyPPHMKXKASWTCSZ-VQHVLOKHSA-N
MW479.47 g/mol
LogP5.00
Rot. Bonds6

About 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 25210550) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID25210550
Molecular FormulaC24H20F3N7O
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC Name3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIInChI=1S/C24H20F3N7O/c1-14-2-3-16(23(35)33-19-11-17(6-8-28-19)24(25,26)27)10-15(14)7-9-34-13-31-20-21(32-18-4-5-18)29-12-30-22(20)34/h2-3,6-13,18H,4-5H2,1H3,(H,28,33,35)(H,29,30,32)/b9-7+
InChIKeyPPHMKXKASWTCSZ-VQHVLOKHSA-N
XLogP5.00
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 25210550) is 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21.
What is the InChIKey of 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PPHMKXKASWTCSZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-14-2-3-16(23(35)33-19-11-17(6-8-28-19)24(25,26)27)10-15(14)7-9-34-13-31-20-21(32-18-4-5-18)29-12-30-22(20)34/h2-3,6-13,18H,4-5H2,1H3,(H,28,33,35)(H,29,30,32)/b9-7+.
What are the key properties of 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 479.47 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 25210550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).