N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide

C16H13N7O — CID 21110030

IUPACN-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESNC(N)=NC(=O)c1cn(-c2ccnc3[nH]ccc23)c2ncccc12
InChIInChI=1S/C16H13N7O/c17-16(18)22-15(24)11-8-23(14-9(11)2-1-5-21-14)12-4-7-20-13-10(12)3-6-19-13/h1-8H,(H,19,20)(H4,17,18,22,24)
InChIKeyBMYJSPBXDNTQGR-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.32
Rot. Bonds2

About N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide

N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 21110030) has the molecular formula C16H13N7O and a molecular weight of 319.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID21110030
Molecular FormulaC16H13N7O
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC NameN-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESNC(N)=NC(=O)c1cn(-c2ccnc3[nH]ccc23)c2ncccc12
InChIInChI=1S/C16H13N7O/c17-16(18)22-15(24)11-8-23(14-9(11)2-1-5-21-14)12-4-7-20-13-10(12)3-6-19-13/h1-8H,(H,19,20)(H4,17,18,22,24)
InChIKeyBMYJSPBXDNTQGR-UHFFFAOYSA-N
XLogP1.32
TPSA127.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 21110030) is N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide is NC(N)=NC(=O)c1cn(-c2ccnc3[nH]ccc23)c2ncccc12.
What is the InChIKey of N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is BMYJSPBXDNTQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O/c17-16(18)22-15(24)11-8-23(14-9(11)2-1-5-21-14)12-4-7-20-13-10(12)3-6-19-13/h1-8H,(H,19,20)(H4,17,18,22,24).
What are the key properties of N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide?
N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 319.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 21110030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).