1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one

C21H28N8O — CID 138643447

IUPAC1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one
SMILESCC(C)n1ccc(NC/C=C\C=C/CNc2ncnc3c2ncn3C(C)C)nc1=O
InChIInChI=1S/C21H28N8O/c1-15(2)28-12-9-17(27-21(28)30)22-10-7-5-6-8-11-23-19-18-20(25-13-24-19)29(14-26-18)16(3)4/h5-9,12-16H,10-11H2,1-4H3,(H,22,27,30)(H,23,24,25)/b7-5-,8-6-
InChIKeyDXOIIWIERIQHLJ-SFECMWDFSA-N
MW408.51 g/mol
LogP3.18
Rot. Bonds9

About 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one

1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one (PubChem CID 138643447) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one
PubChem CID138643447
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one
SMILESCC(C)n1ccc(NC/C=C\C=C/CNc2ncnc3c2ncn3C(C)C)nc1=O
InChIInChI=1S/C21H28N8O/c1-15(2)28-12-9-17(27-21(28)30)22-10-7-5-6-8-11-23-19-18-20(25-13-24-19)29(14-26-18)16(3)4/h5-9,12-16H,10-11H2,1-4H3,(H,22,27,30)(H,23,24,25)/b7-5-,8-6-
InChIKeyDXOIIWIERIQHLJ-SFECMWDFSA-N
XLogP3.18
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine
CID 158643822
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
9H-fluoren-9-ylmethyl N-(6-oxo-9-propan-2-yl-1H-purin-2-yl)carbamate;9H-fluoren-9-ylmethyl N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)carbamate;9H-fluoren-9-ylmethyl N-(9-propan-2-ylpurin-6-yl)carbamate
CID 161456477
6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one
CID 159062016
(2E)-N-(9-propan-2-ylpurin-6-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 145408612
N-methyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 142359850
4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117080355
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
6-(3-tert-butyl-4-methylphenyl)-9-propan-2-ylpurine
CID 154717366
1-(2-hydrazinylethyl)-9-propan-2-ylpurin-6-one
CID 163651118
1-(2-aminoethyl)-9-propan-2-ylpurin-6-one
CID 159332651
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one?
The IUPAC name of 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) is 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one is CC(C)n1ccc(NC/C=C\C=C/CNc2ncnc3c2ncn3C(C)C)nc1=O.
What is the InChIKey of 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one?
The InChIKey is DXOIIWIERIQHLJ-SFECMWDFSA-N. The full InChI is InChI=1S/C21H28N8O/c1-15(2)28-12-9-17(27-21(28)30)22-10-7-5-6-8-11-23-19-18-20(25-13-24-19)29(14-26-18)16(3)4/h5-9,12-16H,10-11H2,1-4H3,(H,22,27,30)(H,23,24,25)/b7-5-,8-6-.
What are the key properties of 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one?
1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one has a molecular weight of 408.51 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[[(2Z,4Z)-6-[(9-propan-2-ylpurin-6-yl)amino]hexa-2,4-dienyl]amino]pyrimidin-2-one is sourced from PubChem (CID 138643447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).