4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine

C28H27FN8O2S — CID 58335481

IUPAC4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)CCNc1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1
InChIInChI=1S/C28H27FN8O2S/c1-40(38,39)16-14-31-28-30-13-12-22(34-28)21-7-3-8-23(33-21)25-18-32-26-10-11-27(35-37(25)26)36-15-4-9-24(36)19-5-2-6-20(29)17-19/h2-3,5-8,10-13,17-18,24H,4,9,14-16H2,1H3,(H,30,31,34)/t24-/m1/s1
InChIKeyFYVUQFAAZWVXHN-XMMPIXPASA-N
MW558.64 g/mol
LogP4.19
Rot. Bonds8

About 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine

4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine (PubChem CID 58335481) has the molecular formula C28H27FN8O2S and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine
PubChem CID58335481
Molecular FormulaC28H27FN8O2S
Molecular Weight558.64 g/mol
Exact Mass558.20
IUPAC Name4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)CCNc1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1
InChIInChI=1S/C28H27FN8O2S/c1-40(38,39)16-14-31-28-30-13-12-22(34-28)21-7-3-8-23(33-21)25-18-32-26-10-11-27(35-37(25)26)36-15-4-9-24(36)19-5-2-6-20(29)17-19/h2-3,5-8,10-13,17-18,24H,4,9,14-16H2,1H3,(H,30,31,34)/t24-/m1/s1
InChIKeyFYVUQFAAZWVXHN-XMMPIXPASA-N
XLogP4.19
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine (CID 58335481) is 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine is CS(=O)(=O)CCNc1nccc(-c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)n1.
What is the InChIKey of 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine?
The InChIKey is FYVUQFAAZWVXHN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27FN8O2S/c1-40(38,39)16-14-31-28-30-13-12-22(34-28)21-7-3-8-23(33-21)25-18-32-26-10-11-27(35-37(25)26)36-15-4-9-24(36)19-5-2-6-20(29)17-19/h2-3,5-8,10-13,17-18,24H,4,9,14-16H2,1H3,(H,30,31,34)/t24-/m1/s1.
What are the key properties of 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine?
4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine has a molecular weight of 558.64 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-(2-methylsulfonylethyl)pyrimidin-2-amine is sourced from PubChem (CID 58335481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).