N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H17N5O2 — CID 110432166

IUPACN-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C)Nc1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C16H17N5O2/c1-3-10(2)19-15-13-8-14(20-16(13)18-9-17-15)11-5-4-6-12(7-11)21(22)23/h4-10H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyFVZVASMMOSOARR-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.74
Rot. Bonds5

About N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 110432166) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID110432166
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC NameN-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C)Nc1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C16H17N5O2/c1-3-10(2)19-15-13-8-14(20-16(13)18-9-17-15)11-5-4-6-12(7-11)21(22)23/h4-10H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyFVZVASMMOSOARR-UHFFFAOYSA-N
XLogP3.74
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 110432166) is N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCC(C)Nc1ncnc2[nH]c(-c3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FVZVASMMOSOARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-3-10(2)19-15-13-8-14(20-16(13)18-9-17-15)11-5-4-6-12(7-11)21(22)23/h4-10H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 311.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110432166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).