tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine

C39H58B2N8O6 — CID 159450961

IUPACtert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CC1(C)OB(c2cc3c(N4CCNCC4)ccnn3c2)OC1(C)C
InChIInChI=1S/C22H33BN4O4.C17H25BN4O2/c1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-16(2)17(3,4)24-18(23-16)13-11-15-14(5-6-20-22(15)12-13)21-9-7-19-8-10-21/h8-9,14-15H,10-13H2,1-7H3;5-6,11-12,19H,7-10H2,1-4H3
InChIKeyLTJHAIKAZCHTNB-UHFFFAOYSA-N
MW756.57 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine

tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine (PubChem CID 159450961) has the molecular formula C39H58B2N8O6 and a molecular weight of 756.57 g/mol. Its IUPAC name is tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Nametert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine
PubChem CID159450961
Molecular FormulaC39H58B2N8O6
Molecular Weight756.57 g/mol
Exact Mass756.47
IUPAC Nametert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CC1(C)OB(c2cc3c(N4CCNCC4)ccnn3c2)OC1(C)C
InChIInChI=1S/C22H33BN4O4.C17H25BN4O2/c1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-16(2)17(3,4)24-18(23-16)13-11-15-14(5-6-20-22(15)12-13)21-9-7-19-8-10-21/h8-9,14-15H,10-13H2,1-7H3;5-6,11-12,19H,7-10H2,1-4H3
InChIKeyLTJHAIKAZCHTNB-UHFFFAOYSA-N
XLogP3.73
TPSA119.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine with MolForge

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Related Compounds

Tert-butyl 4-[6-[4-(1-ethylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;6-[4-(1-ethylpyrrolidin-3-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;2,2,2-trifluoroacetic acid
CID 157871860
tert-butyl (1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[1,2-c]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58529858
Tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 121378321
Tert-butyl 4-[2-[4-[4-(1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 121390987
Tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 121391043
tert-butyl N-[5-[3-methyl-5-(2-methyl-1,7-naphthyridin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]pentyl]carbamate
CID 139311068
tert-butyl N-[2-oxo-2-[4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidin-1-yl]ethyl]carbamate
CID 140824958
Ethyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 141645868
Tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 141645881
Tert-butyl 4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
CID 146345406
Tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;dichloromethane;5-piperidin-4-yltriazolo[1,5-a]pyridine
CID 157274585
Ethyl 4-[6-[4-(1-ethylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine
CID 157780690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine?
The IUPAC name of tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine (CID 159450961) is tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine.
What is the SMILES notation for tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine?
The canonical SMILES for tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine is CC(C)(C)OC(=O)N1CCN(c2ccnn3cc(B4OC(C)(C)C(C)(C)O4)cc23)CC1.CC1(C)OB(c2cc3c(N4CCNCC4)ccnn3c2)OC1(C)C.
What is the InChIKey of tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine?
The InChIKey is LTJHAIKAZCHTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BN4O4.C17H25BN4O2/c1-20(2,3)29-19(28)26-12-10-25(11-13-26)17-8-9-24-27-15-16(14-18(17)27)23-30-21(4,5)22(6,7)31-23;1-16(2)17(3,4)24-18(23-16)13-11-15-14(5-6-20-22(15)12-13)21-9-7-19-8-10-21/h8-9,14-15H,10-13H2,1-7H3;5-6,11-12,19H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine?
tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine has a molecular weight of 756.57 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 159450961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).