tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate

C23H30FN7O2 — CID 91075808

IUPACtert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCn1cnc2c(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)cnc3F)nc(C)nc21
InChIInChI=1S/C23H30FN7O2/c1-6-30-14-26-19-18(27-15(2)28-21(19)30)17-11-16(12-25-20(17)24)13-29-7-9-31(10-8-29)22(32)33-23(3,4)5/h11-12,14H,6-10,13H2,1-5H3
InChIKeyNQDGFQUEYGBHOC-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 91075808) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID91075808
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC Nametert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCn1cnc2c(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)cnc3F)nc(C)nc21
InChIInChI=1S/C23H30FN7O2/c1-6-30-14-26-19-18(27-15(2)28-21(19)30)17-11-16(12-25-20(17)24)13-29-7-9-31(10-8-29)22(32)33-23(3,4)5/h11-12,14H,6-10,13H2,1-5H3
InChIKeyNQDGFQUEYGBHOC-UHFFFAOYSA-N
XLogP3.41
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Riociguat
CID 11304743
4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
US10703755, Example 109
CID 132077032
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
CID 132077296
4-(2-(4-Fluorophenyl)-7-(1-methylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 9844057
4-(7-(1-Ethylpiperidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 10070518
4-{7-[2-(Dimethylamino)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 10339487
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}pyridin-2-ylamine
CID 24745530
4-[7-(3-Dimethylaminopropyl)-2-(4-fluorophenyl)-imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24887417
4-(2-(4-Fluorophenyl)-7-{[(2-methoxyethyl)methylamino] methyl}imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamine
CID 24887881
4-[7-Diethylaminomethyl-2-(4-fluorophenyl)imidazo-[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24888084
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 91075808) is tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate is CCn1cnc2c(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)cnc3F)nc(C)nc21.
What is the InChIKey of tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is NQDGFQUEYGBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O2/c1-6-30-14-26-19-18(27-15(2)28-21(19)30)17-11-16(12-25-20(17)24)13-29-7-9-31(10-8-29)22(32)33-23(3,4)5/h11-12,14H,6-10,13H2,1-5H3.
What are the key properties of tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(9-ethyl-2-methylpurin-6-yl)-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 91075808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).