4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

C23H27N9O2 — CID 58504092

IUPAC4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCCOc1nc(C(=O)NCC2CCN(Cc3nccn3-c3ncccn3)CC2)cc(N)c1C#N
InChIInChI=1S/C23H27N9O2/c1-2-34-22-17(13-24)18(25)12-19(30-22)21(33)29-14-16-4-9-31(10-5-16)15-20-26-8-11-32(20)23-27-6-3-7-28-23/h3,6-8,11-12,16H,2,4-5,9-10,14-15H2,1H3,(H2,25,30)(H,29,33)
InChIKeyRBVOBGOZEWEZCG-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.55
Rot. Bonds8

About 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide

4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 58504092) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
PubChem CID58504092
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
SMILESCCOc1nc(C(=O)NCC2CCN(Cc3nccn3-c3ncccn3)CC2)cc(N)c1C#N
InChIInChI=1S/C23H27N9O2/c1-2-34-22-17(13-24)18(25)12-19(30-22)21(33)29-14-16-4-9-31(10-5-16)15-20-26-8-11-32(20)23-27-6-3-7-28-23/h3,6-8,11-12,16H,2,4-5,9-10,14-15H2,1H3,(H2,25,30)(H,29,33)
InChIKeyRBVOBGOZEWEZCG-UHFFFAOYSA-N
XLogP1.55
TPSA147.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide (CID 58504092) is 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is CCOc1nc(C(=O)NCC2CCN(Cc3nccn3-c3ncccn3)CC2)cc(N)c1C#N.
What is the InChIKey of 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?
The InChIKey is RBVOBGOZEWEZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-2-34-22-17(13-24)18(25)12-19(30-22)21(33)29-14-16-4-9-31(10-5-16)15-20-26-8-11-32(20)23-27-6-3-7-28-23/h3,6-8,11-12,16H,2,4-5,9-10,14-15H2,1H3,(H2,25,30)(H,29,33).
What are the key properties of 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide?
4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyano-6-ethoxy-N-[[1-[(1-pyrimidin-2-ylimidazol-2-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 58504092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).