5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine

C24H30Br2N4O2 — CID 175435219

IUPAC5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
SMILESCCOCOc1cc(C=C(Br)Br)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)cc1C1CC1
InChIInChI=1S/C24H30Br2N4O2/c1-3-31-15-32-21-11-16(12-22(25)26)6-9-19(21)24-20(17-7-8-17)13-23(28-29-24)27-18-5-4-10-30(2)14-18/h6,9,11-13,17-18H,3-5,7-8,10,14-15H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyMJTYFUQEEOTSBL-GOSISDBHSA-N
MW566.34 g/mol
LogP5.99
Rot. Bonds9

About 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine

5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine (PubChem CID 175435219) has the molecular formula C24H30Br2N4O2 and a molecular weight of 566.34 g/mol. Its IUPAC name is 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine.

Molecular Properties

Compound Name5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
PubChem CID175435219
Molecular FormulaC24H30Br2N4O2
Molecular Weight566.34 g/mol
Exact Mass564.07
IUPAC Name5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
SMILESCCOCOc1cc(C=C(Br)Br)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)cc1C1CC1
InChIInChI=1S/C24H30Br2N4O2/c1-3-31-15-32-21-11-16(12-22(25)26)6-9-19(21)24-20(17-7-8-17)13-23(28-29-24)27-18-5-4-10-30(2)14-18/h6,9,11-13,17-18H,3-5,7-8,10,14-15H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyMJTYFUQEEOTSBL-GOSISDBHSA-N
XLogP5.99
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.34
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-(ethoxymethoxy)-4-methoxyphenyl]-N-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydrophthalazin-1-amine
CID 175368166
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol
CID 168973382
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
CID 176742603
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435225
2-[3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435226
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
CID 171545191
tert-butyl (3R)-3-[[4,5-dicyclopropyl-6-[2-(ethoxymethoxy)-4-formylphenyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 176652910
6-(4-chloro-2-methoxyphenyl)-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 167137954
5-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-4-ol
CID 164544830
6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-5-ol
CID 164544832
6-(3-methoxy-4-pyridinyl)-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 167137767
6-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 171586047

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine?
The IUPAC name of 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine (CID 175435219) is 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine.
What is the SMILES notation for 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine?
The canonical SMILES for 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine is CCOCOc1cc(C=C(Br)Br)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine?
The InChIKey is MJTYFUQEEOTSBL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30Br2N4O2/c1-3-31-15-32-21-11-16(12-22(25)26)6-9-19(21)24-20(17-7-8-17)13-23(28-29-24)27-18-5-4-10-30(2)14-18/h6,9,11-13,17-18H,3-5,7-8,10,14-15H2,1-2H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine?
5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine has a molecular weight of 566.34 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine is sourced from PubChem (CID 175435219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).