9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide

C18H21N7O3 — CID 57480370

IUPAC9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(NCC3CCCN3)nc21
InChIInChI=1S/C18H21N7O3/c1-28-12-7-3-2-6-11(12)25-16-14(23-18(25)27)13(15(19)26)22-17(24-16)21-9-10-5-4-8-20-10/h2-3,6-7,10,20H,4-5,8-9H2,1H3,(H2,19,26)(H,23,27)(H,21,22,24)
InChIKeyXIDQEHKOCLLHLJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.38
Rot. Bonds6

About 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide

9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide (PubChem CID 57480370) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide
PubChem CID57480370
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide
SMILESCOc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(NCC3CCCN3)nc21
InChIInChI=1S/C18H21N7O3/c1-28-12-7-3-2-6-11(12)25-16-14(23-18(25)27)13(15(19)26)22-17(24-16)21-9-10-5-4-8-20-10/h2-3,6-7,10,20H,4-5,8-9H2,1H3,(H2,19,26)(H,23,27)(H,21,22,24)
InChIKeyXIDQEHKOCLLHLJ-UHFFFAOYSA-N
XLogP0.38
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474695
ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate
CID 57474700
9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide
CID 150431743
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
CID 68895817
9-(2-methoxyphenyl)-2-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196971
2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196943
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
CID 174957217
2-(1H-indazol-4-yl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474731
9-(2,3-dimethoxyphenyl)-2-ethyl-8-oxo-7H-purine-6-carboxamide
CID 7599567
2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960096
2-(2,3-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 18582767
9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid
CID 130298947

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide?
The IUPAC name of 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide (CID 57480370) is 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide?
The canonical SMILES for 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide is COc1ccccc1-n1c(=O)[nH]c2c(C(N)=O)nc(NCC3CCCN3)nc21.
What is the InChIKey of 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide?
The InChIKey is XIDQEHKOCLLHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-28-12-7-3-2-6-11(12)25-16-14(23-18(25)27)13(15(19)26)22-17(24-16)21-9-10-5-4-8-20-10/h2-3,6-7,10,20H,4-5,8-9H2,1H3,(H2,19,26)(H,23,27)(H,21,22,24).
What are the key properties of 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide?
9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide is sourced from PubChem (CID 57480370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).