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

C24H16ClF3N6 — CID 6539432

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
InChIInChI=1S/C24H16ClF3N6/c1-14-7-10-20-21(22(33-34(20)32-14)15-5-3-2-4-6-15)19-11-12-29-23(31-19)30-16-8-9-18(25)17(13-16)24(26,27)28/h2-13H,1H3,(H,29,30,31)
InChIKeyUBHNWOSNJZLRHM-UHFFFAOYSA-N
MW480.88 g/mol
LogP6.58
Rot. Bonds4

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 6539432) has the molecular formula C24H16ClF3N6 and a molecular weight of 480.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID6539432
Molecular FormulaC24H16ClF3N6
Molecular Weight480.88 g/mol
Exact Mass480.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
InChIInChI=1S/C24H16ClF3N6/c1-14-7-10-20-21(22(33-34(20)32-14)15-5-3-2-4-6-15)19-11-12-29-23(31-19)30-16-8-9-18(25)17(13-16)24(26,27)28/h2-13H,1H3,(H,29,30,31)
InChIKeyUBHNWOSNJZLRHM-UHFFFAOYSA-N
XLogP6.58
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 6539432) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is UBHNWOSNJZLRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6/c1-14-7-10-20-21(22(33-34(20)32-14)15-5-3-2-4-6-15)19-11-12-29-23(31-19)30-16-8-9-18(25)17(13-16)24(26,27)28/h2-13H,1H3,(H,29,30,31).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine has a molecular weight of 480.88 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).