9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide

C17H20N8O2 — CID 150431743

IUPAC9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide
SMILES[H]/N=C(\N)c1nc(N[C@@H]2CCNC2)nc2c1[nH]c(=O)n2-c1ccccc1OC
InChIInChI=1S/C17H20N8O2/c1-27-11-5-3-2-4-10(11)25-15-13(23-17(25)26)12(14(18)19)22-16(24-15)21-9-6-7-20-8-9/h2-5,9,20H,6-8H2,1H3,(H3,18,19)(H,23,26)(H,21,22,24)/t9-/m1/s1
InChIKeyHJXQWHKDBHQRIZ-SECBINFHSA-N
MW368.40 g/mol
LogP0.18
Rot. Bonds5

About 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide

9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide (PubChem CID 150431743) has the molecular formula C17H20N8O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide.

Molecular Properties

Compound Name9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide
PubChem CID150431743
Molecular FormulaC17H20N8O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide
SMILES[H]/N=C(\N)c1nc(N[C@@H]2CCNC2)nc2c1[nH]c(=O)n2-c1ccccc1OC
InChIInChI=1S/C17H20N8O2/c1-27-11-5-3-2-4-10(11)25-15-13(23-17(25)26)12(14(18)19)22-16(24-15)21-9-6-7-20-8-9/h2-5,9,20H,6-8H2,1H3,(H3,18,19)(H,23,26)(H,21,22,24)/t9-/m1/s1
InChIKeyHJXQWHKDBHQRIZ-SECBINFHSA-N
XLogP0.18
TPSA146.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9-(2-methoxyphenyl)-8-oxo-2-(pyrrolidin-2-ylmethylamino)-7H-purine-6-carboxamide
CID 57480370
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
2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
9-(2-methoxyphenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxylic acid
CID 130298947
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]phenyl]methylcarbamic acid
CID 68895817
2-(2-chloro-6-fluorophenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960096
2-(1H-indazol-4-yl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474731
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]anilino]methanesulfinic acid
CID 174957217
9-(2,3-dimethoxyphenyl)-2-ethyl-8-oxo-7H-purine-6-carboxamide
CID 7599567

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide?
The IUPAC name of 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide (CID 150431743) is 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide.
What is the SMILES notation for 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide?
The canonical SMILES for 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide is [H]/N=C(\N)c1nc(N[C@@H]2CCNC2)nc2c1[nH]c(=O)n2-c1ccccc1OC.
What is the InChIKey of 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide?
The InChIKey is HJXQWHKDBHQRIZ-SECBINFHSA-N. The full InChI is InChI=1S/C17H20N8O2/c1-27-11-5-3-2-4-10(11)25-15-13(23-17(25)26)12(14(18)19)22-16(24-15)21-9-6-7-20-8-9/h2-5,9,20H,6-8H2,1H3,(H3,18,19)(H,23,26)(H,21,22,24)/t9-/m1/s1.
What are the key properties of 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide?
9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide has a molecular weight of 368.40 g/mol, XLogP of 0.18, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyphenyl)-8-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]-7H-purine-6-carboximidamide is sourced from PubChem (CID 150431743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).