sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium

C27H28Cl2N11NaO3Y — CID 160592571

IUPACsodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium
SMILESC.COC(=O)Nc1nc(Cl)c2c(ccn2Cc2ccccn2)n1.Nc1nc(Cl)c2c(ccn2Cc2ccccn2)n1.[NH-]O.[Na+].[Y]
InChIInChI=1S/C14H12ClN5O2.C12H10ClN5.CH4.H2NO.Na.Y/c1-22-14(21)19-13-17-10-5-7-20(11(10)12(15)18-13)8-9-4-2-3-6-16-9;13-11-10-9(16-12(14)17-11)4-6-18(10)7-8-3-1-2-5-15-8;;1-2;;/h2-7H,8H2,1H3,(H,17,18,19,21);1-6H,7H2,(H2,14,16,17);1H4;1-2H;;/q;;;-1;+1;
InChIKeyRDFKJDFBSXSGFL-UHFFFAOYSA-N
MW737.40 g/mol
LogP2.88
Rot. Bonds5

About sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium

sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium (PubChem CID 160592571) has the molecular formula C27H28Cl2N11NaO3Y and a molecular weight of 737.40 g/mol. Its IUPAC name is sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium.

Molecular Properties

Compound Namesodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium
PubChem CID160592571
Molecular FormulaC27H28Cl2N11NaO3Y
Molecular Weight737.40 g/mol
Exact Mass736.07
IUPAC Namesodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium
SMILESC.COC(=O)Nc1nc(Cl)c2c(ccn2Cc2ccccn2)n1.Nc1nc(Cl)c2c(ccn2Cc2ccccn2)n1.[NH-]O.[Na+].[Y]
InChIInChI=1S/C14H12ClN5O2.C12H10ClN5.CH4.H2NO.Na.Y/c1-22-14(21)19-13-17-10-5-7-20(11(10)12(15)18-13)8-9-4-2-3-6-16-9;13-11-10-9(16-12(14)17-11)4-6-18(10)7-8-3-1-2-5-15-8;;1-2;;/h2-7H,8H2,1H3,(H,17,18,19,21);1-6H,7H2,(H2,14,16,17);1H4;1-2H;;/q;;;-1;+1;
InChIKeyRDFKJDFBSXSGFL-UHFFFAOYSA-N
XLogP2.88
TPSA195.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.40
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium?
The IUPAC name of sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium (CID 160592571) is sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium.
What is the SMILES notation for sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium?
The canonical SMILES for sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium is C.COC(=O)Nc1nc(Cl)c2c(ccn2Cc2ccccn2)n1.Nc1nc(Cl)c2c(ccn2Cc2ccccn2)n1.[NH-]O.[Na+].[Y].
What is the InChIKey of sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium?
The InChIKey is RDFKJDFBSXSGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2.C12H10ClN5.CH4.H2NO.Na.Y/c1-22-14(21)19-13-17-10-5-7-20(11(10)12(15)18-13)8-9-4-2-3-6-16-9;13-11-10-9(16-12(14)17-11)4-6-18(10)7-8-3-1-2-5-15-8;;1-2;;/h2-7H,8H2,1H3,(H,17,18,19,21);1-6H,7H2,(H2,14,16,17);1H4;1-2H;;/q;;;-1;+1;.
What are the key properties of sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium?
sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium has a molecular weight of 737.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine;hydroxyazanide;methane;methyl N-[4-chloro-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-yl]carbamate;yttrium is sourced from PubChem (CID 160592571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).