6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C24H21BrFN7 — CID 142446461

IUPAC6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(c1ccc(F)cc1)c1cnc(N2CCN(c3c(C#N)cnn4cc(Br)cc34)CC2)nc1
InChIInChI=1S/C24H21BrFN7/c1-16(17-2-4-21(26)5-3-17)19-12-28-24(29-13-19)32-8-6-31(7-9-32)23-18(11-27)14-30-33-15-20(25)10-22(23)33/h2-5,10,12-16H,6-9H2,1H3
InChIKeyZEYKDPQIZGXHSP-UHFFFAOYSA-N
MW506.38 g/mol
LogP4.38
Rot. Bonds4

About 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 142446461) has the molecular formula C24H21BrFN7 and a molecular weight of 506.38 g/mol. Its IUPAC name is 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID142446461
Molecular FormulaC24H21BrFN7
Molecular Weight506.38 g/mol
Exact Mass505.10
IUPAC Name6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(c1ccc(F)cc1)c1cnc(N2CCN(c3c(C#N)cnn4cc(Br)cc34)CC2)nc1
InChIInChI=1S/C24H21BrFN7/c1-16(17-2-4-21(26)5-3-17)19-12-28-24(29-13-19)32-8-6-31(7-9-32)23-18(11-27)14-30-33-15-20(25)10-22(23)33/h2-5,10,12-16H,6-9H2,1H3
InChIKeyZEYKDPQIZGXHSP-UHFFFAOYSA-N
XLogP4.38
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 118023034
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo(1,5-a)pyridin-7-amine
CID 10317619
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,4-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70981821
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70982089
N-(4-((3S,5R)-3-Amino-5-methylpiperidin-1-yl)pyridin-3-yl)-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70982568
N-[4-[(3S,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983036
N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983181
N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007226
N-[4-[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007294
N-[4-[(2R,3S)-3-amino-2-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007298
N-[4-[(3S,5S)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007340

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 142446461) is 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(c1ccc(F)cc1)c1cnc(N2CCN(c3c(C#N)cnn4cc(Br)cc34)CC2)nc1.
What is the InChIKey of 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is ZEYKDPQIZGXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN7/c1-16(17-2-4-21(26)5-3-17)19-12-28-24(29-13-19)32-8-6-31(7-9-32)23-18(11-27)14-30-33-15-20(25)10-22(23)33/h2-5,10,12-16H,6-9H2,1H3.
What are the key properties of 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 506.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 142446461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).