N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide

C26H24N8O — CID 53045966

IUPACN-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide
SMILESCc1cc(Nc2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2)n2nc(-c3cccnc3)nc2n1
InChIInChI=1S/C26H24N8O/c1-17-15-23(34-26(28-17)31-24(32-34)19-5-4-14-27-16-19)29-20-8-6-18(7-9-20)25(35)30-21-10-12-22(13-11-21)33(2)3/h4-16,29H,1-3H3,(H,30,35)
InChIKeyRFMIYYIWZILQBG-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.56
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide

N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide (PubChem CID 53045966) has the molecular formula C26H24N8O and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide
PubChem CID53045966
Molecular FormulaC26H24N8O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC NameN-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide
SMILESCc1cc(Nc2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2)n2nc(-c3cccnc3)nc2n1
InChIInChI=1S/C26H24N8O/c1-17-15-23(34-26(28-17)31-24(32-34)19-5-4-14-27-16-19)29-20-8-6-18(7-9-20)25(35)30-21-10-12-22(13-11-21)33(2)3/h4-16,29H,1-3H3,(H,30,35)
InChIKeyRFMIYYIWZILQBG-UHFFFAOYSA-N
XLogP4.56
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide (CID 53045966) is N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide is Cc1cc(Nc2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2)n2nc(-c3cccnc3)nc2n1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide?
The InChIKey is RFMIYYIWZILQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O/c1-17-15-23(34-26(28-17)31-24(32-34)19-5-4-14-27-16-19)29-20-8-6-18(7-9-20)25(35)30-21-10-12-22(13-11-21)33(2)3/h4-16,29H,1-3H3,(H,30,35).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide?
N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide has a molecular weight of 464.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide is sourced from PubChem (CID 53045966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).