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

C23H23BrFN7 — CID 135348930

IUPAC(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1
InChIInChI=1S/C23H23BrFN7/c1-23(26,16-2-4-19(25)5-3-16)17-13-27-22(28-14-17)31-10-8-30(9-11-31)20-6-7-29-32-15-18(24)12-21(20)32/h2-7,12-15H,8-11,26H2,1H3/t23-/m0/s1
InChIKeyAOYHJSZKTHBDFN-QHCPKHFHSA-N
MW496.39 g/mol
LogP3.57
Rot. Bonds4

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

(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (PubChem CID 135348930) has the molecular formula C23H23BrFN7 and a molecular weight of 496.39 g/mol. Its IUPAC name is (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
PubChem CID135348930
Molecular FormulaC23H23BrFN7
Molecular Weight496.39 g/mol
Exact Mass495.12
IUPAC Name(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine
SMILESC[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1
InChIInChI=1S/C23H23BrFN7/c1-23(26,16-2-4-19(25)5-3-16)17-13-27-22(28-14-17)31-10-8-30(9-11-31)20-6-7-29-32-15-18(24)12-21(20)32/h2-7,12-15H,8-11,26H2,1H3/t23-/m0/s1
InChIKeyAOYHJSZKTHBDFN-QHCPKHFHSA-N
XLogP3.57
TPSA75.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine (CID 135348930) is (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ccnn4cc(Br)cc34)CC2)nc1.
What is the InChIKey of (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
The InChIKey is AOYHJSZKTHBDFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23BrFN7/c1-23(26,16-2-4-19(25)5-3-16)17-13-27-22(28-14-17)31-10-8-30(9-11-31)20-6-7-29-32-15-18(24)12-21(20)32/h2-7,12-15H,8-11,26H2,1H3/t23-/m0/s1.
What are the key properties of (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine?
(1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine has a molecular weight of 496.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-(6-bromopyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 135348930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).