butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate

C23H27N7O2 — CID 142790961

IUPACbutyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(N(C)c2ccnc(-c3cnn4ccc(C#N)cc34)n2)C1
InChIInChI=1S/C23H27N7O2/c1-3-4-12-32-23(31)29-10-5-6-18(16-29)28(2)21-7-9-25-22(27-21)19-15-26-30-11-8-17(14-24)13-20(19)30/h7-9,11,13,15,18H,3-6,10,12,16H2,1-2H3
InChIKeyIRAMIYIMMYTWSW-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.50
Rot. Bonds6

About butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate

butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 142790961) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
PubChem CID142790961
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Namebutyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(N(C)c2ccnc(-c3cnn4ccc(C#N)cc34)n2)C1
InChIInChI=1S/C23H27N7O2/c1-3-4-12-32-23(31)29-10-5-6-18(16-29)28(2)21-7-9-25-22(27-21)19-15-26-30-11-8-17(14-24)13-20(19)30/h7-9,11,13,15,18H,3-6,10,12,16H2,1-2H3
InChIKeyIRAMIYIMMYTWSW-UHFFFAOYSA-N
XLogP3.50
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (CID 142790961) is butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is CCCCOC(=O)N1CCCC(N(C)c2ccnc(-c3cnn4ccc(C#N)cc34)n2)C1.
What is the InChIKey of butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is IRAMIYIMMYTWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-3-4-12-32-23(31)29-10-5-6-18(16-29)28(2)21-7-9-25-22(27-21)19-15-26-30-11-8-17(14-24)13-20(19)30/h7-9,11,13,15,18H,3-6,10,12,16H2,1-2H3.
What are the key properties of butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[2-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 142790961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).