8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione

C21H19ClN6O3S — CID 24526015

IUPAC8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cs1
InChIInChI=1S/C21H19ClN6O3S/c1-11-23-14(10-32-11)12-4-5-15-13(8-12)6-7-27(15)16(29)9-28-17-18(24-20(28)22)25(2)21(31)26(3)19(17)30/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyHWRUONXCLAKAHK-UHFFFAOYSA-N
MW470.94 g/mol
LogP2.11
Rot. Bonds3

About 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione (PubChem CID 24526015) has the molecular formula C21H19ClN6O3S and a molecular weight of 470.94 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
PubChem CID24526015
Molecular FormulaC21H19ClN6O3S
Molecular Weight470.94 g/mol
Exact Mass470.09
IUPAC Name8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cs1
InChIInChI=1S/C21H19ClN6O3S/c1-11-23-14(10-32-11)12-4-5-15-13(8-12)6-7-27(15)16(29)9-28-17-18(24-20(28)22)25(2)21(31)26(3)19(17)30/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyHWRUONXCLAKAHK-UHFFFAOYSA-N
XLogP2.11
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione (CID 24526015) is 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione is Cc1nc(-c2ccc3c(c2)CCN3C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)cs1.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione?
The InChIKey is HWRUONXCLAKAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3S/c1-11-23-14(10-32-11)12-4-5-15-13(8-12)6-7-27(15)16(29)9-28-17-18(24-20(28)22)25(2)21(31)26(3)19(17)30/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione has a molecular weight of 470.94 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 24526015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).