7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione

C22H22ClN5O3 — CID 90402663

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
SMILESCc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H22ClN5O3/c1-14-4-6-15(7-5-14)19-25-20-18(28(19)13-17-9-8-16(23)12-24-17)21(30)27(10-3-11-29)22(31)26(20)2/h4-9,12,29H,3,10-11,13H2,1-2H3
InChIKeyGWMALDKJDYSDHX-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.35
Rot. Bonds6

About 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione (PubChem CID 90402663) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
PubChem CID90402663
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
SMILESCc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H22ClN5O3/c1-14-4-6-15(7-5-14)19-25-20-18(28(19)13-17-9-8-16(23)12-24-17)21(30)27(10-3-11-29)22(31)26(20)2/h4-9,12,29H,3,10-11,13H2,1-2H3
InChIKeyGWMALDKJDYSDHX-UHFFFAOYSA-N
XLogP2.35
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione (CID 90402663) is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione is Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione?
The InChIKey is GWMALDKJDYSDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-14-4-6-15(7-5-14)19-25-20-18(28(19)13-17-9-8-16(23)12-24-17)21(30)27(10-3-11-29)22(31)26(20)2/h4-9,12,29H,3,10-11,13H2,1-2H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione has a molecular weight of 439.90 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 90402663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).