7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C19H21ClN6O4 — CID 71798859

IUPAC7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC(Oc3ncccc3Cl)CC2)n(C)c1=O
InChIInChI=1S/C19H21ClN6O4/c1-23-16-15(18(28)24(2)19(23)29)26(11-22-16)10-14(27)25-8-5-12(6-9-25)30-17-13(20)4-3-7-21-17/h3-4,7,11-12H,5-6,8-10H2,1-2H3
InChIKeyNQGAXTLPXNNZPT-UHFFFAOYSA-N
MW432.87 g/mol
LogP0.55
Rot. Bonds4

About 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 71798859) has the molecular formula C19H21ClN6O4 and a molecular weight of 432.87 g/mol. Its IUPAC name is 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID71798859
Molecular FormulaC19H21ClN6O4
Molecular Weight432.87 g/mol
Exact Mass432.13
IUPAC Name7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC(Oc3ncccc3Cl)CC2)n(C)c1=O
InChIInChI=1S/C19H21ClN6O4/c1-23-16-15(18(28)24(2)19(23)29)26(11-22-16)10-14(27)25-8-5-12(6-9-25)30-17-13(20)4-3-7-21-17/h3-4,7,11-12H,5-6,8-10H2,1-2H3
InChIKeyNQGAXTLPXNNZPT-UHFFFAOYSA-N
XLogP0.55
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 71798859) is 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCC(Oc3ncccc3Cl)CC2)n(C)c1=O.
What is the InChIKey of 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is NQGAXTLPXNNZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O4/c1-23-16-15(18(28)24(2)19(23)29)26(11-22-16)10-14(27)25-8-5-12(6-9-25)30-17-13(20)4-3-7-21-17/h3-4,7,11-12H,5-6,8-10H2,1-2H3.
What are the key properties of 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 432.87 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 71798859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).