3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C22H18N12O2 — CID 159973122

IUPAC3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESNc1cnc2[nH]cc(-c3ccnc(N)n3)c2c1.Nc1nccc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C11H8N6O2.C11H10N6/c12-11-13-2-1-9(16-11)8-5-15-10-7(8)3-6(4-14-10)17(18)19;12-6-3-7-8(5-16-10(7)15-4-6)9-1-2-14-11(13)17-9/h1-5H,(H,14,15)(H2,12,13,16);1-5H,12H2,(H,15,16)(H2,13,14,17)
InChIKeyOEURVWVISAUWCB-UHFFFAOYSA-N
MW482.47 g/mol
LogP2.69
Rot. Bonds3

About 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 159973122) has the molecular formula C22H18N12O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID159973122
Molecular FormulaC22H18N12O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILESNc1cnc2[nH]cc(-c3ccnc(N)n3)c2c1.Nc1nccc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C11H8N6O2.C11H10N6/c12-11-13-2-1-9(16-11)8-5-15-10-7(8)3-6(4-14-10)17(18)19;12-6-3-7-8(5-16-10(7)15-4-6)9-1-2-14-11(13)17-9/h1-5H,(H,14,15)(H2,12,13,16);1-5H,12H2,(H,15,16)(H2,13,14,17)
InChIKeyOEURVWVISAUWCB-UHFFFAOYSA-N
XLogP2.69
TPSA230.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 159973122) is 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is Nc1cnc2[nH]cc(-c3ccnc(N)n3)c2c1.Nc1nccc(-c2c[nH]c3ncc([N+](=O)[O-])cc23)n1.
What is the InChIKey of 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is OEURVWVISAUWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O2.C11H10N6/c12-11-13-2-1-9(16-11)8-5-15-10-7(8)3-6(4-14-10)17(18)19;12-6-3-7-8(5-16-10(7)15-4-6)9-1-2-14-11(13)17-9/h1-5H,(H,14,15)(H2,12,13,16);1-5H,12H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 482.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-amine;4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 159973122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).