8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one

C26H30ClN5O2 — CID 3057203

IUPAC8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one
SMILESCN1CCC(C(OC2N(C)C(=O)c3[nH]c(Cl)nc3N2C)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H30ClN5O2/c1-30-16-14-20(15-17-30)26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)34-25-31(2)22-21(23(33)32(25)3)28-24(27)29-22/h4-13,20,25H,14-17H2,1-3H3,(H,28,29)
InChIKeyDYEDMUXMCJBVAN-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.17
Rot. Bonds5

About 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one

8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one (PubChem CID 3057203) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one
PubChem CID3057203
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one
SMILESCN1CCC(C(OC2N(C)C(=O)c3[nH]c(Cl)nc3N2C)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H30ClN5O2/c1-30-16-14-20(15-17-30)26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)34-25-31(2)22-21(23(33)32(25)3)28-24(27)29-22/h4-13,20,25H,14-17H2,1-3H3,(H,28,29)
InChIKeyDYEDMUXMCJBVAN-UHFFFAOYSA-N
XLogP4.17
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one?
The IUPAC name of 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one (CID 3057203) is 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one.
What is the SMILES notation for 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one?
The canonical SMILES for 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one is CN1CCC(C(OC2N(C)C(=O)c3[nH]c(Cl)nc3N2C)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one?
The InChIKey is DYEDMUXMCJBVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-30-16-14-20(15-17-30)26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)34-25-31(2)22-21(23(33)32(25)3)28-24(27)29-22/h4-13,20,25H,14-17H2,1-3H3,(H,28,29).
What are the key properties of 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one?
8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one has a molecular weight of 480.01 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-2-[(1-methylpiperidin-4-yl)-diphenylmethoxy]-2,7-dihydropurin-6-one is sourced from PubChem (CID 3057203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).