2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide

C18H14N6 — CID 69200392

IUPAC2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2ccc3cccnc32)cc1-c1cncnc1
InChIInChI=1S/C18H14N6/c19-17(20)15-4-3-14(8-16(15)13-9-21-11-22-10-13)24-7-5-12-2-1-6-23-18(12)24/h1-11H,(H3,19,20)
InChIKeyDNEIKSRERRAIOG-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.77
Rot. Bonds3

About 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide

2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide (PubChem CID 69200392) has the molecular formula C18H14N6 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide.

Molecular Properties

Compound Name2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide
PubChem CID69200392
Molecular FormulaC18H14N6
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-n2ccc3cccnc32)cc1-c1cncnc1
InChIInChI=1S/C18H14N6/c19-17(20)15-4-3-14(8-16(15)13-9-21-11-22-10-13)24-7-5-12-2-1-6-23-18(12)24/h1-11H,(H3,19,20)
InChIKeyDNEIKSRERRAIOG-UHFFFAOYSA-N
XLogP2.77
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide?
The IUPAC name of 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide (CID 69200392) is 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide.
What is the SMILES notation for 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide?
The canonical SMILES for 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(-n2ccc3cccnc32)cc1-c1cncnc1.
What is the InChIKey of 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide?
The InChIKey is DNEIKSRERRAIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6/c19-17(20)15-4-3-14(8-16(15)13-9-21-11-22-10-13)24-7-5-12-2-1-6-23-18(12)24/h1-11H,(H3,19,20).
What are the key properties of 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide?
2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide has a molecular weight of 314.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-5-yl-4-pyrrolo[2,3-b]pyridin-1-ylbenzenecarboximidamide is sourced from PubChem (CID 69200392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).