5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine

C23H16F3N7 — CID 53469030

IUPAC5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine
SMILESCc1cc(-c2cnc(-c3nc(Cc4c(F)ccc(F)c4F)n4ncccc34)nc2N)ccn1
InChIInChI=1S/C23H16F3N7/c1-12-9-13(6-8-28-12)15-11-29-23(32-22(15)27)21-18-3-2-7-30-33(18)19(31-21)10-14-16(24)4-5-17(25)20(14)26/h2-9,11H,10H2,1H3,(H2,27,29,32)
InChIKeyLHUREBCKYRVCIS-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.15
Rot. Bonds4

About 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine

5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine (PubChem CID 53469030) has the molecular formula C23H16F3N7 and a molecular weight of 447.42 g/mol. Its IUPAC name is 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine
PubChem CID53469030
Molecular FormulaC23H16F3N7
Molecular Weight447.42 g/mol
Exact Mass447.14
IUPAC Name5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine
SMILESCc1cc(-c2cnc(-c3nc(Cc4c(F)ccc(F)c4F)n4ncccc34)nc2N)ccn1
InChIInChI=1S/C23H16F3N7/c1-12-9-13(6-8-28-12)15-11-29-23(32-22(15)27)21-18-3-2-7-30-33(18)19(31-21)10-14-16(24)4-5-17(25)20(14)26/h2-9,11H,10H2,1H3,(H2,27,29,32)
InChIKeyLHUREBCKYRVCIS-UHFFFAOYSA-N
XLogP4.15
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine?
The IUPAC name of 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine (CID 53469030) is 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine is Cc1cc(-c2cnc(-c3nc(Cc4c(F)ccc(F)c4F)n4ncccc34)nc2N)ccn1.
What is the InChIKey of 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine?
The InChIKey is LHUREBCKYRVCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7/c1-12-9-13(6-8-28-12)15-11-29-23(32-22(15)27)21-18-3-2-7-30-33(18)19(31-21)10-14-16(24)4-5-17(25)20(14)26/h2-9,11H,10H2,1H3,(H2,27,29,32).
What are the key properties of 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine?
5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine has a molecular weight of 447.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-pyridinyl)-2-[7-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 53469030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).