2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one

C25H29ClN8O — CID 58532831

IUPAC2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C(C)C)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C25H29ClN8O/c1-16(2)22(18-6-8-19(26)9-7-18)24(35)32-11-13-33(14-12-32)25-28-23(20-5-4-10-34(20)31-25)27-21-15-17(3)29-30-21/h4-10,15-16,22H,11-14H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyHDSCLXPFNZCPHG-UHFFFAOYSA-N
MW493.02 g/mol
LogP4.25
Rot. Bonds6

About 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one

2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one (PubChem CID 58532831) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one
PubChem CID58532831
Molecular FormulaC25H29ClN8O
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one
SMILESCc1cc(Nc2nc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C(C)C)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C25H29ClN8O/c1-16(2)22(18-6-8-19(26)9-7-18)24(35)32-11-13-33(14-12-32)25-28-23(20-5-4-10-34(20)31-25)27-21-15-17(3)29-30-21/h4-10,15-16,22H,11-14H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyHDSCLXPFNZCPHG-UHFFFAOYSA-N
XLogP4.25
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one (CID 58532831) is 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one is Cc1cc(Nc2nc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C(C)C)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one?
The InChIKey is HDSCLXPFNZCPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c1-16(2)22(18-6-8-19(26)9-7-18)24(35)32-11-13-33(14-12-32)25-28-23(20-5-4-10-34(20)31-25)27-21-15-17(3)29-30-21/h4-10,15-16,22H,11-14H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one?
2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one has a molecular weight of 493.02 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 58532831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).