tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate

C14H21N5O4 — CID 170833244

IUPACtert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1c[nH]c2ncnc(N)c12
InChIInChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)17-5-8(20)10(21)7-4-16-12-9(7)11(15)18-6-19-12/h4,6,8,10,20-21H,5H2,1-3H3,(H,17,22)(H3,15,16,18,19)
InChIKeyBFUIUFMAVVJDMH-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.46
Rot. Bonds4

About tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170833244) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170833244
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Nametert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1c[nH]c2ncnc(N)c12
InChIInChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)17-5-8(20)10(21)7-4-16-12-9(7)11(15)18-6-19-12/h4,6,8,10,20-21H,5H2,1-3H3,(H,17,22)(H3,15,16,18,19)
InChIKeyBFUIUFMAVVJDMH-UHFFFAOYSA-N
XLogP0.46
TPSA146.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propyl]carbamate
CID 170832279
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170833226
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid
CID 170831798
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
tert-butyl N-[3-(4-amino-2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832134
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate (CID 170833244) is tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1c[nH]c2ncnc(N)c12.
What is the InChIKey of tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is BFUIUFMAVVJDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)17-5-8(20)10(21)7-4-16-12-9(7)11(15)18-6-19-12/h4,6,8,10,20-21H,5H2,1-3H3,(H,17,22)(H3,15,16,18,19).
What are the key properties of tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 323.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170833244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).