N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen

C18H24N8O2 — CID 177365111

IUPACN'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
SMILESCc1cc(/N=C/N)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.[H][H]
InChIInChI=1S/C18H22N8O2.H2/c1-11-7-15(22-10-19)20-8-13(11)23-17-21-9-14-16(24-17)26(18(27)25(14)2)12-3-5-28-6-4-12;/h7-10,12H,3-6H2,1-2H3,(H2,19,20,22)(H,21,23,24);1H
InChIKeyRRJHBAYPVPAEKF-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.79
Rot. Bonds4

About N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen

N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen (PubChem CID 177365111) has the molecular formula C18H24N8O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen.

Molecular Properties

Compound NameN'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
PubChem CID177365111
Molecular FormulaC18H24N8O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC NameN'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
SMILESCc1cc(/N=C/N)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.[H][H]
InChIInChI=1S/C18H22N8O2.H2/c1-11-7-15(22-10-19)20-8-13(11)23-17-21-9-14-16(24-17)26(18(27)25(14)2)12-3-5-28-6-4-12;/h7-10,12H,3-6H2,1-2H3,(H2,19,20,22)(H,21,23,24);1H
InChIKeyRRJHBAYPVPAEKF-UHFFFAOYSA-N
XLogP1.79
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one
CID 156776384
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700

Frequently Asked Questions

What is the IUPAC name of N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen?
The IUPAC name of N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen (CID 177365111) is N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen.
What is the SMILES notation for N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen?
The canonical SMILES for N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen is Cc1cc(/N=C/N)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.[H][H].
What is the InChIKey of N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen?
The InChIKey is RRJHBAYPVPAEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2.H2/c1-11-7-15(22-10-19)20-8-13(11)23-17-21-9-14-16(24-17)26(18(27)25(14)2)12-3-5-28-6-4-12;/h7-10,12H,3-6H2,1-2H3,(H2,19,20,22)(H,21,23,24);1H.
What are the key properties of N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen?
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen has a molecular weight of 384.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen is sourced from PubChem (CID 177365111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).