4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane

C50H50Br2ClF2N15 — CID 160528231

About 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane

4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane (PubChem CID 160528231) has the molecular formula C50H50Br2ClF2N15 and a molecular weight of 1094.31 g/mol. Its IUPAC name is 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane.

Molecular Properties

• Compound Name: 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane
• PubChem CID: 160528231
• Molecular Formula: C50H50Br2ClF2N15
• Molecular Weight: 1094.31 g/mol
• Exact Mass: 1091.24
• IUPAC Name: 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane
• SMILES: C.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(C#N)cnn4cc(Br)cc34)CC2)nc1.N#Cc1cnn2cc(Br)cc2c1Cl
• InChI: InChI=1S/C24H22BrFN8.C17H21FN4.C8H3BrClN3.CH4/c1-24(28,17-2-4-20(26)5-3-17)18-13-29-23(30-14-18)33-8-6-32(7-9-33)22-16(11-27)12-31-34-15-19(25)10-21(22)34;1-17(19,13-5-7-15(18)8-6-13)14-11-20-16(21-12-14)22-9-3-2-4-10-22;9-6-1-7-8(10)5(2-11)3-12-13(7)4-6;/h2-5,10,12-15H,6-9,28H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;1,3-4H;1H4/t24-;17-;;/m00../s1
• InChIKey: QVEOFSWOJZQQNP-DYUQBXEMSA-N
• XLogP: 9.53
• TPSA: 195.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.31
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane?

The IUPAC name of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane (CID 160528231) is 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane.

What is the SMILES notation for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane?

The canonical SMILES for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane is C.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(C#N)cnn4cc(Br)cc34)CC2)nc1.N#Cc1cnn2cc(Br)cc2c1Cl.

What is the InChIKey of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane?

The InChIKey is QVEOFSWOJZQQNP-DYUQBXEMSA-N. The full InChI is InChI=1S/C24H22BrFN8.C17H21FN4.C8H3BrClN3.CH4/c1-24(28,17-2-4-20(26)5-3-17)18-13-29-23(30-14-18)33-8-6-32(7-9-33)22-16(11-27)12-31-34-15-19(25)10-21(22)34;1-17(19,13-5-7-15(18)8-6-13)14-11-20-16(21-12-14)22-9-3-2-4-10-22;9-6-1-7-8(10)5(2-11)3-12-13(7)4-6;/h2-5,10,12-15H,6-9,28H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;1,3-4H;1H4/t24-;17-;;/m00../s1.

What are the key properties of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane?

4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane has a molecular weight of 1094.31 g/mol, XLogP of 9.53, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-6-bromopyrrolo[1,2-b]pyridazine-3-carbonitrile;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carbonitrile;(1S)-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine;methane is sourced from PubChem (CID 160528231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).