6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate

C35H48Br2N10O4 — CID 158073369

IUPAC6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(C(N)=O)cnn3cc(Br)cc23)C(C)(C)C1.CC1(C)CNCCC1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C20H28BrN5O3.C15H20BrN5O/c1-19(2,3)29-18(28)25-7-6-15(20(4,5)11-25)24-16-13(17(22)27)9-23-26-10-12(21)8-14(16)26;1-15(2)8-18-4-3-12(15)20-13-10(14(17)22)6-19-21-7-9(16)5-11(13)21/h8-10,15,24H,6-7,11H2,1-5H3,(H2,22,27);5-7,12,18,20H,3-4,8H2,1-2H3,(H2,17,22)
InChIKeyFMBRPWZRNMIMMX-UHFFFAOYSA-N
MW832.64 g/mol
LogP5.64
Rot. Bonds6

About 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate

6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 158073369) has the molecular formula C35H48Br2N10O4 and a molecular weight of 832.64 g/mol. Its IUPAC name is 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate
PubChem CID158073369
Molecular FormulaC35H48Br2N10O4
Molecular Weight832.64 g/mol
Exact Mass830.22
IUPAC Name6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(C(N)=O)cnn3cc(Br)cc23)C(C)(C)C1.CC1(C)CNCCC1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C20H28BrN5O3.C15H20BrN5O/c1-19(2,3)29-18(28)25-7-6-15(20(4,5)11-25)24-16-13(17(22)27)9-23-26-10-12(21)8-14(16)26;1-15(2)8-18-4-3-12(15)20-13-10(14(17)22)6-19-21-7-9(16)5-11(13)21/h8-10,15,24H,6-7,11H2,1-5H3,(H2,22,27);5-7,12,18,20H,3-4,8H2,1-2H3,(H2,17,22)
InChIKeyFMBRPWZRNMIMMX-UHFFFAOYSA-N
XLogP5.64
TPSA186.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.64
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate with MolForge

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Related Compounds

N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
4-[(6-Bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-fluoro-3-methylpyrrolidine-1-carboxylic acid
CID 68291435
6-bromo-4-(3,3-dimethylpiperidin-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboxamide TFA salt
CID 86707896
1-[3-[[3-Carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123758025
tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
CID 156829876
tert-butyl (3R,4R)-4-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 168214623
tert-butyl N-[1-[2-[(7-bromo-8-fluoro-1,3-dimethylpyrrolo[1,2-a]pyrazin-4-yl)methyl]-7-carbamoylindazol-4-yl]piperidin-4-yl]carbamate
CID 172304154
(3R,4S)-3-tert-butyl-4-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpyrrolidine-1-carboxylic acid
CID 68290684
Tert-butyl 3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 68290685
tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 68290688
Tert-butyl 4-(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-ylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68290809
8-[(6-Bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 68290818

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate (CID 158073369) is 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(C(N)=O)cnn3cc(Br)cc23)C(C)(C)C1.CC1(C)CNCCC1Nc1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is FMBRPWZRNMIMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5O3.C15H20BrN5O/c1-19(2,3)29-18(28)25-7-6-15(20(4,5)11-25)24-16-13(17(22)27)9-23-26-10-12(21)8-14(16)26;1-15(2)8-18-4-3-12(15)20-13-10(14(17)22)6-19-21-7-9(16)5-11(13)21/h8-10,15,24H,6-7,11H2,1-5H3,(H2,22,27);5-7,12,18,20H,3-4,8H2,1-2H3,(H2,17,22).
What are the key properties of 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate?
6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 832.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl 4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 158073369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).