tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine

C51H66N10O2 — CID 158255775

IUPACtert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine
SMILESCC(C)N1CC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)C1.CC(C)N1CC(c2ccc(-c3cc4c(N5CCNCC5)ccnn4c3)cc2)C1
InChIInChI=1S/C28H37N5O2.C23H29N5/c1-20(2)32-17-24(18-32)22-8-6-21(7-9-22)23-16-26-25(10-11-29-33(26)19-23)30-12-14-31(15-13-30)27(34)35-28(3,4)5;1-17(2)27-14-21(15-27)19-5-3-18(4-6-19)20-13-23-22(7-8-25-28(23)16-20)26-11-9-24-10-12-26/h6-11,16,19-20,24H,12-15,17-18H2,1-5H3;3-8,13,16-17,21,24H,9-12,14-15H2,1-2H3
InChIKeyGHGPGVOGUBTFOT-UHFFFAOYSA-N
MW851.16 g/mol
LogP8.08
Rot. Bonds8

About tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine

tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine (PubChem CID 158255775) has the molecular formula C51H66N10O2 and a molecular weight of 851.16 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine
PubChem CID158255775
Molecular FormulaC51H66N10O2
Molecular Weight851.16 g/mol
Exact Mass850.54
IUPAC Nametert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine
SMILESCC(C)N1CC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)C1.CC(C)N1CC(c2ccc(-c3cc4c(N5CCNCC5)ccnn4c3)cc2)C1
InChIInChI=1S/C28H37N5O2.C23H29N5/c1-20(2)32-17-24(18-32)22-8-6-21(7-9-22)23-16-26-25(10-11-29-33(26)19-23)30-12-14-31(15-13-30)27(34)35-28(3,4)5;1-17(2)27-14-21(15-27)19-5-3-18(4-6-19)20-13-23-22(7-8-25-28(23)16-20)26-11-9-24-10-12-26/h6-11,16,19-20,24H,12-15,17-18H2,1-5H3;3-8,13,16-17,21,24H,9-12,14-15H2,1-2H3
InChIKeyGHGPGVOGUBTFOT-UHFFFAOYSA-N
XLogP8.08
TPSA89.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.16
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-[7-[[2-[4-[[2-[7-[[2-(2,5-difluorophenyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetyl]amino]-2,5-difluorophenyl]-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]-N-methylacetamide
CID 68212683
Tert-butyl 3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridin-4-yl]methylamino]propyl]piperidine-1-carboxylate
CID 68653120
Ethyl 4-[6-[4-(4-fluoropyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132025724
2-Fluoroethyl 4-[6-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132025921
ethyl 4-[6-[4-[(3R)-3-fluoropiperidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132026036
ethyl 4-[6-[4-[(3S)-3-fluoropiperidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132026037
oxetan-3-yl 4-[6-[4-[(3R)-3-fluoropiperidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132026115
oxetan-3-yl 4-[6-[4-[(3S)-3-fluoropiperidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132026119
oxetan-3-yl 4-[6-[4-[(3R)-3-fluoro-1-propan-2-ylpiperidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132026249
oxetan-3-yl 4-[6-[4-[(3S)-3-fluoro-1-propan-2-ylpiperidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132026250
oxetan-3-yl 4-[6-[3-fluoro-4-[(3S)-1-propan-2-ylpiperidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132026251
oxetan-3-yl 4-[6-[3-fluoro-4-[(3R)-1-propan-2-ylpiperidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 132026252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine?
The IUPAC name of tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine (CID 158255775) is tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine.
What is the SMILES notation for tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine?
The canonical SMILES for tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine is CC(C)N1CC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)C1.CC(C)N1CC(c2ccc(-c3cc4c(N5CCNCC5)ccnn4c3)cc2)C1.
What is the InChIKey of tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine?
The InChIKey is GHGPGVOGUBTFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2.C23H29N5/c1-20(2)32-17-24(18-32)22-8-6-21(7-9-22)23-16-26-25(10-11-29-33(26)19-23)30-12-14-31(15-13-30)27(34)35-28(3,4)5;1-17(2)27-14-21(15-27)19-5-3-18(4-6-19)20-13-23-22(7-8-25-28(23)16-20)26-11-9-24-10-12-26/h6-11,16,19-20,24H,12-15,17-18H2,1-5H3;3-8,13,16-17,21,24H,9-12,14-15H2,1-2H3.
What are the key properties of tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine?
tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine has a molecular weight of 851.16 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[4-(1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazine is sourced from PubChem (CID 158255775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).