N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H22ClFN6 — CID 166596642

IUPACN-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(c2ccc(-c3cc4c(Nc5ccc(F)c(Cl)c5)ncnn4c3)cc2)CC1
InChIInChI=1S/C23H22ClFN6/c1-29-8-10-30(11-9-29)19-5-2-16(3-6-19)17-12-22-23(26-15-27-31(22)14-17)28-18-4-7-21(25)20(24)13-18/h2-7,12-15H,8-11H2,1H3,(H,26,27,28)
InChIKeyVRKJGGJHGCWRSD-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.68
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 166596642) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID166596642
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(c2ccc(-c3cc4c(Nc5ccc(F)c(Cl)c5)ncnn4c3)cc2)CC1
InChIInChI=1S/C23H22ClFN6/c1-29-8-10-30(11-9-29)19-5-2-16(3-6-19)17-12-22-23(26-15-27-31(22)14-17)28-18-4-7-21(25)20(24)13-18/h2-7,12-15H,8-11H2,1H3,(H,26,27,28)
InChIKeyVRKJGGJHGCWRSD-UHFFFAOYSA-N
XLogP4.68
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
4-N-(3-chloro-4-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19153078
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine
CID 142637899
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-(3-chloro-4-fluoroanilino)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoline-3-carbonitrile
CID 166596616
5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011948
2-chloro-5-fluoro-6-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 57489643
N-(3-chloro-4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896431
6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011969
azane;4-N-(3-chloro-4-fluorophenyl)-2-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 145468383

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 166596642) is N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN1CCN(c2ccc(-c3cc4c(Nc5ccc(F)c(Cl)c5)ncnn4c3)cc2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VRKJGGJHGCWRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6/c1-29-8-10-30(11-9-29)19-5-2-16(3-6-19)17-12-22-23(26-15-27-31(22)14-17)28-18-4-7-21(25)20(24)13-18/h2-7,12-15H,8-11H2,1H3,(H,26,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 436.92 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 166596642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).