tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C16H22FN5O3 — CID 144630148

IUPACtert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CC(F)C1c1c[nH]c2c(N)ncnc12
InChIInChI=1S/C16H22FN5O3/c1-16(2,3)25-15(24)22-8(6-23)4-10(17)13(22)9-5-19-12-11(9)20-7-21-14(12)18/h5,7-8,10,13,19,23H,4,6H2,1-3H3,(H2,18,20,21)
InChIKeyRZVHBPZRJCQJOA-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 144630148) has the molecular formula C16H22FN5O3 and a molecular weight of 351.38 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID144630148
Molecular FormulaC16H22FN5O3
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Nametert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CC(F)C1c1c[nH]c2c(N)ncnc12
InChIInChI=1S/C16H22FN5O3/c1-16(2,3)25-15(24)22-8(6-23)4-10(17)13(22)9-5-19-12-11(9)20-7-21-14(12)18/h5,7-8,10,13,19,23H,4,6H2,1-3H3,(H2,18,20,21)
InChIKeyRZVHBPZRJCQJOA-UHFFFAOYSA-N
XLogP1.92
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3aS,4R,6R,6aR)-4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 126625727
tert-butyl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90008554
tert-butyl 3,4-diacetyloxy-2-(acetyloxymethyl)-5-(4-azido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
CID 146157037
tert-butyl 8-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
CID 90008565
tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 123768184
(1R,2R,3S,5R)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol
CID 159176531
tert-butyl (2R,3R,4S,5S)-3,4-dibenzoyloxy-2-(benzoyloxymethyl)-5-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
CID 11686244
tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71457543
tert-butyl (2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-3-(sulfanyloxymethoxy)-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 90075193
[(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 158456799
[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 73047496
(2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid
CID 118208350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 144630148) is tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(CO)CC(F)C1c1c[nH]c2c(N)ncnc12.
What is the InChIKey of tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RZVHBPZRJCQJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O3/c1-16(2,3)25-15(24)22-8(6-23)4-10(17)13(22)9-5-19-12-11(9)20-7-21-14(12)18/h5,7-8,10,13,19,23H,4,6H2,1-3H3,(H2,18,20,21).
What are the key properties of tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 144630148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).