tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate

C16H23N5O3 — CID 159749501

IUPACtert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2C(=O)Cc3c(N)ncnc32)C1
InChIInChI=1S/C16H23N5O3/c1-16(2,3)24-15(23)20-6-4-5-10(8-20)21-12(22)7-11-13(17)18-9-19-14(11)21/h9-10H,4-8H2,1-3H3,(H2,17,18,19)
InChIKeyNDLXHYPMEFLMCF-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.35
Rot. Bonds1

About tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate

tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate (PubChem CID 159749501) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
PubChem CID159749501
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Nametert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2C(=O)Cc3c(N)ncnc32)C1
InChIInChI=1S/C16H23N5O3/c1-16(2,3)24-15(23)20-6-4-5-10(8-20)21-12(22)7-11-13(17)18-9-19-14(11)21/h9-10H,4-8H2,1-3H3,(H2,17,18,19)
InChIKeyNDLXHYPMEFLMCF-UHFFFAOYSA-N
XLogP1.35
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

1-Piperazinecarboxamide, N,N-diethyl-4-(6,7-dihydro-7-methyl-6-oxo-5H-pyrrolo(2,3-d)pyrimidin-2-yl)-
CID 3078643
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(4-(1-methylethyl)-1-piperazinyl)-, monohydrochloride
CID 3078676
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-7-methyl-2-(4-(1-methylpropyl)-1-piperazinyl)-,monohydrochloride
CID 3078680
3-((3R,4R)-3-((6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 67965295
Tofacitinib metabolite-1
CID 67965296
tert-butyl (3S,4R)-4-(2-chloro-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropiperidine-1-carboxylate
CID 160292613
Tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate
CID 174329564
tert-butyl (2R,5S)-4-(2'-fluorospiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188463
tert-butyl (2R,5S)-4-[7-(1-fluorocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685073
7-methyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078677
2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078681
Ethyl 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 49878393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate (CID 159749501) is tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2C(=O)Cc3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
The InChIKey is NDLXHYPMEFLMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-16(2,3)24-15(23)20-6-4-5-10(8-20)21-12(22)7-11-13(17)18-9-19-14(11)21/h9-10H,4-8H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate?
tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159749501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).