4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one

C28H33N7O3 — CID 155535592

IUPAC4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nc(-c3cccc(N4CCOCC4)c3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C28H33N7O3/c1-18-14-19(2)31-28(36)22(18)16-29-26-24-27(35(17-30-24)23-8-3-4-11-38-23)33-25(32-26)20-6-5-7-21(15-20)34-9-12-37-13-10-34/h5-7,14-15,17,23H,3-4,8-13,16H2,1-2H3,(H,31,36)(H,29,32,33)
InChIKeySMBLLOMXZVZEJY-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.95
Rot. Bonds6

About 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one

4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one (PubChem CID 155535592) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one
PubChem CID155535592
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nc(-c3cccc(N4CCOCC4)c3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C28H33N7O3/c1-18-14-19(2)31-28(36)22(18)16-29-26-24-27(35(17-30-24)23-8-3-4-11-38-23)33-25(32-26)20-6-5-7-21(15-20)34-9-12-37-13-10-34/h5-7,14-15,17,23H,3-4,8-13,16H2,1-2H3,(H,31,36)(H,29,32,33)
InChIKeySMBLLOMXZVZEJY-UHFFFAOYSA-N
XLogP3.95
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one (CID 155535592) is 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one is Cc1cc(C)c(CNc2nc(-c3cccc(N4CCOCC4)c3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The InChIKey is SMBLLOMXZVZEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-18-14-19(2)31-28(36)22(18)16-29-26-24-27(35(17-30-24)23-8-3-4-11-38-23)33-25(32-26)20-6-5-7-21(15-20)34-9-12-37-13-10-34/h5-7,14-15,17,23H,3-4,8-13,16H2,1-2H3,(H,31,36)(H,29,32,33).
What are the key properties of 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one has a molecular weight of 515.62 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[[[2-(3-morpholin-4-ylphenyl)-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 155535592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).