(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C22H24ClN7O4 — CID 55400877

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1nc(-n3nc(C)cc3C)ccc1Cl)n2C
InChIInChI=1S/C22H24ClN7O4/c1-5-6-9-29-19-18(20(31)26-22(29)33)28(4)16(25-19)11-34-21(32)17-14(23)7-8-15(24-17)30-13(3)10-12(2)27-30/h7-8,10H,5-6,9,11H2,1-4H3,(H,26,31,33)
InChIKeyMLVQGNLOMGQVRC-UHFFFAOYSA-N
MW485.93 g/mol
LogP2.43
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55400877) has the molecular formula C22H24ClN7O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID55400877
Molecular FormulaC22H24ClN7O4
Molecular Weight485.93 g/mol
Exact Mass485.16
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1nc(-n3nc(C)cc3C)ccc1Cl)n2C
InChIInChI=1S/C22H24ClN7O4/c1-5-6-9-29-19-18(20(31)26-22(29)33)28(4)16(25-19)11-34-21(32)17-14(23)7-8-15(24-17)30-13(3)10-12(2)27-30/h7-8,10H,5-6,9,11H2,1-4H3,(H,26,31,33)
InChIKeyMLVQGNLOMGQVRC-UHFFFAOYSA-N
XLogP2.43
TPSA129.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 55400627
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 55401162
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7503979
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55400877) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1nc(-n3nc(C)cc3C)ccc1Cl)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is MLVQGNLOMGQVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O4/c1-5-6-9-29-19-18(20(31)26-22(29)33)28(4)16(25-19)11-34-21(32)17-14(23)7-8-15(24-17)30-13(3)10-12(2)27-30/h7-8,10H,5-6,9,11H2,1-4H3,(H,26,31,33).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 485.93 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55400877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).