N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine

C23H16F2N6 — CID 6539431

IUPACN-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccccc3)nn2n1
InChIInChI=1S/C23H16F2N6/c1-14-7-10-20-21(22(30-31(20)29-14)15-5-3-2-4-6-15)19-11-12-26-23(28-19)27-16-8-9-17(24)18(25)13-16/h2-13H,1H3,(H,26,27,28)
InChIKeyOOFICCWOSHSLFS-UHFFFAOYSA-N
MW414.42 g/mol
LogP5.18
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine

N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 6539431) has the molecular formula C23H16F2N6 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID6539431
Molecular FormulaC23H16F2N6
Molecular Weight414.42 g/mol
Exact Mass414.14
IUPAC NameN-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccccc3)nn2n1
InChIInChI=1S/C23H16F2N6/c1-14-7-10-20-21(22(30-31(20)29-14)15-5-3-2-4-6-15)19-11-12-26-23(28-19)27-16-8-9-17(24)18(25)13-16/h2-13H,1H3,(H,26,27,28)
InChIKeyOOFICCWOSHSLFS-UHFFFAOYSA-N
XLogP5.18
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 6539431) is N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccccc3)nn2n1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is OOFICCWOSHSLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6/c1-14-7-10-20-21(22(30-31(20)29-14)15-5-3-2-4-6-15)19-11-12-26-23(28-19)27-16-8-9-17(24)18(25)13-16/h2-13H,1H3,(H,26,27,28).
What are the key properties of N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine has a molecular weight of 414.42 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).