tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H26FN5O3 — CID 57415108

IUPACtert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCn1cc(-c2ccc(F)nc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C22H26FN5O3/c1-22(2,3)31-21(29)28-9-7-15(8-10-28)30-20-19-18(25-13-26-20)16(12-27(19)4)14-5-6-17(23)24-11-14/h5-6,11-13,15H,7-10H2,1-4H3
InChIKeyOWTLFALAKQUCHE-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57415108) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57415108
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Nametert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCn1cc(-c2ccc(F)nc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C22H26FN5O3/c1-22(2,3)31-21(29)28-9-7-15(8-10-28)30-20-19-18(25-13-26-20)16(12-27(19)4)14-5-6-17(23)24-11-14/h5-6,11-13,15H,7-10H2,1-4H3
InChIKeyOWTLFALAKQUCHE-UHFFFAOYSA-N
XLogP3.95
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
N-(3-methylphenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52941625
1-{4-[(5-Methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]-phenyl}-3-[3-(trifluoromethyl)phenyl]urea
CID 52948222
6-(5-Fluoro-4-methyl-2-pyridinyl)-2-(phenoxymethyl)-7,8-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 68308473
4-[2-Methyl-3-(6-propan-2-yloxy-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 71139180
4-[2-methyl-3-[(2S)-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335880
9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-{[(3S)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166694
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-9H-purine
CID 90166697
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl]pyr-rolidin-3-yl}oxy)-9-ethyl-8-(6-methoxypyridin-3-yl)-9H-purine
CID 90166699
9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-{[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57415108) is tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cn1cc(-c2ccc(F)nc2)c2ncnc(OC3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is OWTLFALAKQUCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-22(2,3)31-21(29)28-9-7-15(8-10-28)30-20-19-18(25-13-26-20)16(12-27(19)4)14-5-6-17(23)24-11-14/h5-6,11-13,15H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57415108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).