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

C28H33N9O2 — CID 146345406

IUPACtert-butyl 4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C28H33N9O2/c1-18(2)32-23-13-24(26-7-6-21-12-19(14-29)15-31-37(21)26)30-16-22(23)25-17-36(34-33-25)20-8-10-35(11-9-20)27(38)39-28(3,4)5/h6-7,12-13,15-18,20H,8-11H2,1-5H3,(H,30,32)
InChIKeySPYOFGWDZJBUKJ-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.92
Rot. Bonds5

About 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

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 (PubChem CID 146345406) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID146345406
Molecular FormulaC28H33N9O2
Molecular Weight527.63 g/mol
Exact Mass527.28
IUPAC Nametert-butyl 4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C28H33N9O2/c1-18(2)32-23-13-24(26-7-6-21-12-19(14-29)15-31-37(21)26)30-16-22(23)25-17-36(34-33-25)20-8-10-35(11-9-20)27(38)39-28(3,4)5/h6-7,12-13,15-18,20H,8-11H2,1-5H3,(H,30,32)
InChIKeySPYOFGWDZJBUKJ-UHFFFAOYSA-N
XLogP4.92
TPSA126.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of 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?
The InChIKey is SPYOFGWDZJBUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-18(2)32-23-13-24(26-7-6-21-12-19(14-29)15-31-37(21)26)30-16-22(23)25-17-36(34-33-25)20-8-10-35(11-9-20)27(38)39-28(3,4)5/h6-7,12-13,15-18,20H,8-11H2,1-5H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 527.63 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146345406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).