6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

C24H17ClN4O — CID 87191832

IUPAC6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C24H17ClN4O/c25-22-13-16(21-15-27-24-20(21)7-4-12-26-24)14-23(29-22)28-17-8-10-19(11-9-17)30-18-5-2-1-3-6-18/h1-15H,(H,26,27)(H,28,29)
InChIKeyHCPMIMJNNJMHGO-UHFFFAOYSA-N
MW412.88 g/mol
LogP6.81
Rot. Bonds5

About 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87191832) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
PubChem CID87191832
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC Name6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C24H17ClN4O/c25-22-13-16(21-15-27-24-20(21)7-4-12-26-24)14-23(29-22)28-17-8-10-19(11-9-17)30-18-5-2-1-3-6-18/h1-15H,(H,26,27)(H,28,29)
InChIKeyHCPMIMJNNJMHGO-UHFFFAOYSA-N
XLogP6.81
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87191832) is 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is Clc1cc(-c2c[nH]c3ncccc23)cc(Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The InChIKey is HCPMIMJNNJMHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O/c25-22-13-16(21-15-27-24-20(21)7-4-12-26-24)14-23(29-22)28-17-8-10-19(11-9-17)30-18-5-2-1-3-6-18/h1-15H,(H,26,27)(H,28,29).
What are the key properties of 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 412.88 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-phenoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87191832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).