1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione

C21H18ClN7O2 — CID 129249256

IUPAC1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione
SMILESCn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H18ClN7O2/c1-27-17-18(26-20(27)25-14-5-7-23-8-6-14)28(2)21(31)29(19(17)30)11-15-10-12-9-13(22)3-4-16(12)24-15/h3-10,24H,11H2,1-2H3,(H,23,25,26)
InChIKeyKOTAIUFMCUDELT-UHFFFAOYSA-N
MW435.88 g/mol
LogP2.76
Rot. Bonds4

About 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione

1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione (PubChem CID 129249256) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione.

Molecular Properties

Compound Name1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione
PubChem CID129249256
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione
SMILESCn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H18ClN7O2/c1-27-17-18(26-20(27)25-14-5-7-23-8-6-14)28(2)21(31)29(19(17)30)11-15-10-12-9-13(22)3-4-16(12)24-15/h3-10,24H,11H2,1-2H3,(H,23,25,26)
InChIKeyKOTAIUFMCUDELT-UHFFFAOYSA-N
XLogP2.76
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione?
The IUPAC name of 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione (CID 129249256) is 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione.
What is the SMILES notation for 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione?
The canonical SMILES for 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione is Cn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc3cc(Cl)ccc3[nH]1)c(=O)n2C.
What is the InChIKey of 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione?
The InChIKey is KOTAIUFMCUDELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-27-17-18(26-20(27)25-14-5-7-23-8-6-14)28(2)21(31)29(19(17)30)11-15-10-12-9-13(22)3-4-16(12)24-15/h3-10,24H,11H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione?
1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione has a molecular weight of 435.88 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione is sourced from PubChem (CID 129249256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).