(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine

C17H21N5O — CID 169200073

IUPAC(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine
SMILESC=C/C=C(C(\C)=N\C)/c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C17H21N5O/c1-4-7-13(12(2)18-3)15-16-17(20-10-19-15)22(11-21-16)14-8-5-6-9-23-14/h4,7,10-11,14H,1,5-6,8-9H2,2-3H3/b13-7+,18-12+
InChIKeyNOYZYHOASAEGOJ-WQIABQQASA-N
MW311.39 g/mol
LogP3.19
Rot. Bonds4

About (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine

(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine (PubChem CID 169200073) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine
PubChem CID169200073
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine
SMILESC=C/C=C(C(\C)=N\C)/c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C17H21N5O/c1-4-7-13(12(2)18-3)15-16-17(20-10-19-15)22(11-21-16)14-8-5-6-9-23-14/h4,7,10-11,14H,1,5-6,8-9H2,2-3H3/b13-7+,18-12+
InChIKeyNOYZYHOASAEGOJ-WQIABQQASA-N
XLogP3.19
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
6-(2,2-dimethylpropyl)-9-(oxan-2-yl)purine
CID 15277786
2-fluoro-N-[4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578226
6-[2-(furan-2-yl)ethyl]-9-(oxan-2-yl)purine
CID 118310061
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 53390775
9-(oxan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]purine
CID 10828923
2-methoxy-N-[4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578227
9-(oxan-2-yl)-N-[3-(trifluoromethyl)phenyl]purin-6-amine
CID 71578828
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
CID 157497420

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine?
The IUPAC name of (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine (CID 169200073) is (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine.
What is the SMILES notation for (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine?
The canonical SMILES for (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine is C=C/C=C(C(\C)=N\C)/c1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine?
The InChIKey is NOYZYHOASAEGOJ-WQIABQQASA-N. The full InChI is InChI=1S/C17H21N5O/c1-4-7-13(12(2)18-3)15-16-17(20-10-19-15)22(11-21-16)14-8-5-6-9-23-14/h4,7,10-11,14H,1,5-6,8-9H2,2-3H3/b13-7+,18-12+.
What are the key properties of (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine?
(3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine has a molecular weight of 311.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-methyl-3-[9-(oxan-2-yl)purin-6-yl]hexa-3,5-dien-2-imine is sourced from PubChem (CID 169200073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).