3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one

C19H23ClN6O2 — CID 175836602

IUPAC3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one
SMILESCCc1cc(C)[nH]c(=O)c1CNc1nc(Cl)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C19H23ClN6O2/c1-3-12-8-11(2)23-18(27)13(12)9-21-16-15-17(25-19(20)24-16)26(10-22-15)14-6-4-5-7-28-14/h8,10,14H,3-7,9H2,1-2H3,(H,23,27)(H,21,24,25)
InChIKeyJSHCGQBUDFBKEA-UHFFFAOYSA-N
MW402.89 g/mol
LogP3.35
Rot. Bonds5

About 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one

3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one (PubChem CID 175836602) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one
PubChem CID175836602
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one
SMILESCCc1cc(C)[nH]c(=O)c1CNc1nc(Cl)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C19H23ClN6O2/c1-3-12-8-11(2)23-18(27)13(12)9-21-16-15-17(25-19(20)24-16)26(10-22-15)14-6-4-5-7-28-14/h8,10,14H,3-7,9H2,1-2H3,(H,23,27)(H,21,24,25)
InChIKeyJSHCGQBUDFBKEA-UHFFFAOYSA-N
XLogP3.35
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one with MolForge

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Related Compounds

4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one
CID 155535592
2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine
CID 175035843
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
2-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine
CID 145051987
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one (CID 175836602) is 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one is CCc1cc(C)[nH]c(=O)c1CNc1nc(Cl)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one?
The InChIKey is JSHCGQBUDFBKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-3-12-8-11(2)23-18(27)13(12)9-21-16-15-17(25-19(20)24-16)26(10-22-15)14-6-4-5-7-28-14/h8,10,14H,3-7,9H2,1-2H3,(H,23,27)(H,21,24,25).
What are the key properties of 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one?
3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one has a molecular weight of 402.89 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]-4-ethyl-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 175836602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).