tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C29H37N7O4 — CID 118053119

IUPACtert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(C#N)nc3c2ncn3CC2CCOC2)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H37N7O4/c1-19-13-22(24-25-26(34-23(14-30)33-24)36(18-32-25)16-21-7-11-38-17-21)15-31-27(19)39-12-8-20-5-9-35(10-6-20)28(37)40-29(2,3)4/h13,15,18,20-21H,5-12,16-17H2,1-4H3
InChIKeyTZDZBSMCPHVXCN-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 118053119) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
PubChem CID118053119
Molecular FormulaC29H37N7O4
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC Nametert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(C#N)nc3c2ncn3CC2CCOC2)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H37N7O4/c1-19-13-22(24-25-26(34-23(14-30)33-24)36(18-32-25)16-21-7-11-38-17-21)15-31-27(19)39-12-8-20-5-9-35(10-6-20)28(37)40-29(2,3)4/h13,15,18,20-21H,5-12,16-17H2,1-4H3
InChIKeyTZDZBSMCPHVXCN-UHFFFAOYSA-N
XLogP4.52
TPSA128.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
CID 158463371
tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053114
tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053112
tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
CID 118053087
tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053060
9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile
CID 126962089
4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053222
tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 58285323
4-[3-methyl-4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053265
4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118054243
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 118053119) is tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is Cc1cc(-c2nc(C#N)nc3c2ncn3CC2CCOC2)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is TZDZBSMCPHVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-19-13-22(24-25-26(34-23(14-30)33-24)36(18-32-25)16-21-7-11-38-17-21)15-31-27(19)39-12-8-20-5-9-35(10-6-20)28(37)40-29(2,3)4/h13,15,18,20-21H,5-12,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118053119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).