(2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide

C16H19N5O — CID 145408612

IUPAC(2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C/C)C(=O)Nc1ncnc2c1ncn2C(C)C
InChIInChI=1S/C16H19N5O/c1-5-7-12(8-6-2)16(22)20-14-13-15(18-9-17-14)21(10-19-13)11(3)4/h5-11H,1H2,2-4H3,(H,17,18,20,22)/b8-6-,12-7+
InChIKeySPFNJWZUZLNIGN-LQNKLOEDSA-N
MW297.36 g/mol
LogP3.03
Rot. Bonds5

About (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide

(2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide (PubChem CID 145408612) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
PubChem CID145408612
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name(2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C/C)C(=O)Nc1ncnc2c1ncn2C(C)C
InChIInChI=1S/C16H19N5O/c1-5-7-12(8-6-2)16(22)20-14-13-15(18-9-17-14)21(10-19-13)11(3)4/h5-11H,1H2,2-4H3,(H,17,18,20,22)/b8-6-,12-7+
InChIKeySPFNJWZUZLNIGN-LQNKLOEDSA-N
XLogP3.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide with MolForge

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Launch Full Analysis

Related Compounds

ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol
CID 176661731
2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate
CID 176574977
9-(1-chlorobut-3-enyl)-N-methoxypurin-6-amine
CID 155175340
1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one
CID 138643447
N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
CID 10934447
N-(9-benzhydrylpurin-6-yl)hydroxylamine
CID 53427874
2-methyl-N-(6-oxo-9-propan-2-yl-4,5-dihydro-1H-purin-2-yl)propanamide;2-methyl-N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)propanamide;N-(9-propan-2-ylpurin-6-yl)acetamide
CID 160877234
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid
CID 142627546
(9-tritylpurin-6-yl)carbamic acid
CID 118131405
N-[(2S)-2-[4-amino-3-[(2E,4Z,6E)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-phosphanylethyl]-N-ethylprop-2-enamide
CID 131982961
[4-hydroxy-3-[6-(propan-2-ylamino)purin-9-yl]butoxy]methylphosphonic acid
CID 11371805

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide (CID 145408612) is (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide is C=C/C=C(\C=C/C)C(=O)Nc1ncnc2c1ncn2C(C)C.
What is the InChIKey of (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide?
The InChIKey is SPFNJWZUZLNIGN-LQNKLOEDSA-N. The full InChI is InChI=1S/C16H19N5O/c1-5-7-12(8-6-2)16(22)20-14-13-15(18-9-17-14)21(10-19-13)11(3)4/h5-11H,1H2,2-4H3,(H,17,18,20,22)/b8-6-,12-7+.
What are the key properties of (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide?
(2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide has a molecular weight of 297.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide is sourced from PubChem (CID 145408612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).