N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide

C12H15ClN4O3 — CID 171883289

IUPACN-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C12H15ClN4O3/c1-6(18)14-3-2-8(19)11(20)7-4-15-10-9(7)16-5-17-12(10)13/h4-5,8,11,15,19-20H,2-3H2,1H3,(H,14,18)
InChIKeyRGLSDMGUJHJPGG-UHFFFAOYSA-N
MW298.73 g/mol
LogP0.53
Rot. Bonds5

About N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide

N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883289) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883289
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC NameN-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C12H15ClN4O3/c1-6(18)14-3-2-8(19)11(20)7-4-15-10-9(7)16-5-17-12(10)13/h4-5,8,11,15,19-20H,2-3H2,1H3,(H,14,18)
InChIKeyRGLSDMGUJHJPGG-UHFFFAOYSA-N
XLogP0.53
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide with MolForge

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Related Compounds

4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanamide
CID 171899414
ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate
CID 171897622
N-[4-(2,4-dichloropyrimidin-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171882730
N-[4-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883245
N-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171882852
N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882698
N-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882686
3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid
CID 171883472
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625
N-[4-(2-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882497
N-[3-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808185
N-[3,4-dihydroxy-4-(4-methyl-3-pyridinyl)butyl]acetamide
CID 171882544

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide (CID 171883289) is N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1c[nH]c2c(Cl)ncnc12.
What is the InChIKey of N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is RGLSDMGUJHJPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c1-6(18)14-3-2-8(19)11(20)7-4-15-10-9(7)16-5-17-12(10)13/h4-5,8,11,15,19-20H,2-3H2,1H3,(H,14,18).
What are the key properties of N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide?
N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 298.73 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).