(E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal

C9H9N5O2 — CID 136771561

IUPAC(E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal
SMILESCn1cnc2c(=O)[nH]c(N/C=C/C=O)nc21
InChIInChI=1S/C9H9N5O2/c1-14-5-11-6-7(14)12-9(13-8(6)16)10-3-2-4-15/h2-5H,1H3,(H2,10,12,13,16)/b3-2+
InChIKeyAKKMWDMWHRBCMA-NSCUHMNNSA-N
MW219.20 g/mol
LogP-0.22
Rot. Bonds3

About (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal

(E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal (PubChem CID 136771561) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal
PubChem CID136771561
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name(E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal
SMILESCn1cnc2c(=O)[nH]c(N/C=C/C=O)nc21
InChIInChI=1S/C9H9N5O2/c1-14-5-11-6-7(14)12-9(13-8(6)16)10-3-2-4-15/h2-5H,1H3,(H2,10,12,13,16)/b3-2+
InChIKeyAKKMWDMWHRBCMA-NSCUHMNNSA-N
XLogP-0.22
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal with MolForge

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Related Compounds

9-methyl-2-(propylamino)-1H-purin-6-one
CID 170237995
2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid
CID 136814895
2-(iodoamino)-9-methyl-1H-purin-6-one;2-methoxypropan-1-ol
CID 144766943
9-methyl-2-(oxolan-2-ylmethylamino)-1H-purin-6-one
CID 137288300
2-(1-aminocycloundecyl)-9-methyl-1H-purin-6-one
CID 155122457
2-amino-9-methyl-1H-purin-6-one;2-amino-1-methylpyrimidin-4-one;ethane
CID 142113883
2-amino-9-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-1H-purin-6-one
CID 136657308
9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
CID 158648673
1,2,9-trimethylpurin-6-one
CID 59886903
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
9-(1-hydroxybutan-2-yloxymethyl)-2-(methylamino)-1H-purin-6-one
CID 135829676

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal?
The IUPAC name of (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal (CID 136771561) is (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal.
What is the SMILES notation for (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal?
The canonical SMILES for (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal is Cn1cnc2c(=O)[nH]c(N/C=C/C=O)nc21.
What is the InChIKey of (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal?
The InChIKey is AKKMWDMWHRBCMA-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-14-5-11-6-7(14)12-9(13-8(6)16)10-3-2-4-15/h2-5H,1H3,(H2,10,12,13,16)/b3-2+.
What are the key properties of (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal?
(E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal has a molecular weight of 219.20 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(9-methyl-6-oxo-1H-purin-2-yl)amino]prop-2-enal is sourced from PubChem (CID 136771561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).