tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate

C23H27N7O2 — CID 138500169

IUPACtert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIInChI=1S/C23H27N7O2/c1-23(2,3)32-22(31)29-11-9-28(10-12-29)15-16-13-18-17(6-8-24-21(18)27-16)19-14-26-30-20(19)5-4-7-25-30/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,27)
InChIKeyGBJZOTFIIJHFPO-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 138500169) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
PubChem CID138500169
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Nametert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIInChI=1S/C23H27N7O2/c1-23(2,3)32-22(31)29-11-9-28(10-12-29)15-16-13-18-17(6-8-24-21(18)27-16)19-14-26-30-20(19)5-4-7-25-30/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,27)
InChIKeyGBJZOTFIIJHFPO-UHFFFAOYSA-N
XLogP3.33
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate (CID 138500169) is tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is GBJZOTFIIJHFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-23(2,3)32-22(31)29-11-9-28(10-12-29)15-16-13-18-17(6-8-24-21(18)27-16)19-14-26-30-20(19)5-4-7-25-30/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138500169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).