4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine

C22H27ClFN7O — CID 175604766

IUPAC4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine
SMILESCN1CCN(CCOc2nnc(-c3cc(Cl)ccc3F)cc2C2(N)C=CN=C(N)C2)CC1
InChIInChI=1S/C22H27ClFN7O/c1-30-6-8-31(9-7-30)10-11-32-21-17(22(26)4-5-27-20(25)14-22)13-19(28-29-21)16-12-15(23)2-3-18(16)24/h2-5,12-13H,6-11,14,26H2,1H3,(H2,25,27)
InChIKeyGACBMDDYUMAASV-UHFFFAOYSA-N
MW459.96 g/mol
LogP1.99
Rot. Bonds6

About 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine

4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine (PubChem CID 175604766) has the molecular formula C22H27ClFN7O and a molecular weight of 459.96 g/mol. Its IUPAC name is 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine.

Molecular Properties

Compound Name4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine
PubChem CID175604766
Molecular FormulaC22H27ClFN7O
Molecular Weight459.96 g/mol
Exact Mass459.19
IUPAC Name4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine
SMILESCN1CCN(CCOc2nnc(-c3cc(Cl)ccc3F)cc2C2(N)C=CN=C(N)C2)CC1
InChIInChI=1S/C22H27ClFN7O/c1-30-6-8-31(9-7-30)10-11-32-21-17(22(26)4-5-27-20(25)14-22)13-19(28-29-21)16-12-15(23)2-3-18(16)24/h2-5,12-13H,6-11,14,26H2,1H3,(H2,25,27)
InChIKeyGACBMDDYUMAASV-UHFFFAOYSA-N
XLogP1.99
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-(5-chloro-2-fluorophenyl)-3-methoxypyridazin-4-yl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-4-amine
CID 175604702
1-[4-[[6-(5-chloro-2-fluorophenyl)-3-(2-pyrrolidin-1-ylethoxy)pyridazin-4-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 175604677
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
CID 2299696
3-[4-[[6-(5-chloro-2-fluorophenyl)-3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 175604715
3-(5-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301025
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-(hydroxymethyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 163662237
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481
N-[4-[[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]azetidin-1-yl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 171781499
tert-butyl 3-[6-(5-chloro-2-fluorophenyl)-4-[[2-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-pyridinyl]amino]pyridazin-3-yl]azetidine-1-carboxylate
CID 168985230
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
CID 2924081
2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
CID 82891975
N-[4-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 175604641

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine?
The IUPAC name of 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine (CID 175604766) is 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine.
What is the SMILES notation for 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine?
The canonical SMILES for 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine is CN1CCN(CCOc2nnc(-c3cc(Cl)ccc3F)cc2C2(N)C=CN=C(N)C2)CC1.
What is the InChIKey of 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine?
The InChIKey is GACBMDDYUMAASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN7O/c1-30-6-8-31(9-7-30)10-11-32-21-17(22(26)4-5-27-20(25)14-22)13-19(28-29-21)16-12-15(23)2-3-18(16)24/h2-5,12-13H,6-11,14,26H2,1H3,(H2,25,27).
What are the key properties of 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine?
4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine has a molecular weight of 459.96 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-chloro-2-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridazin-4-yl]-3H-pyridine-2,4-diamine is sourced from PubChem (CID 175604766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).