1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

C23H22Cl2FN7 — CID 156508837

IUPAC1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
SMILESCC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(Cl)cc34)CC2)nc1
InChIInChI=1S/C23H22Cl2FN7/c1-23(27,15-2-4-18(26)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(25)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3
InChIKeyKQMPCVKNSIMUBP-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.12
Rot. Bonds4

About 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine

1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (PubChem CID 156508837) has the molecular formula C23H22Cl2FN7 and a molecular weight of 486.38 g/mol. Its IUPAC name is 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
PubChem CID156508837
Molecular FormulaC23H22Cl2FN7
Molecular Weight486.38 g/mol
Exact Mass485.13
IUPAC Name1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
SMILESCC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(Cl)cc34)CC2)nc1
InChIInChI=1S/C23H22Cl2FN7/c1-23(27,15-2-4-18(26)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(25)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3
InChIKeyKQMPCVKNSIMUBP-UHFFFAOYSA-N
XLogP4.12
TPSA75.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The IUPAC name of 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (CID 156508837) is 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is CC(N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(Cl)cc34)CC2)nc1.
What is the InChIKey of 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The InChIKey is KQMPCVKNSIMUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN7/c1-23(27,15-2-4-18(26)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(25)13-30-33-14-17(24)10-20(21)33/h2-5,10-14H,6-9,27H2,1H3.
What are the key properties of 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 486.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 156508837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).