6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

C22H21ClN6 — CID 87191460

IUPAC6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncc(-c4cncnc4)cc23)cc(NC2CCCCC2)n1
InChIInChI=1S/C22H21ClN6/c23-20-7-14(8-21(29-20)28-17-4-2-1-3-5-17)19-12-27-22-18(19)6-15(11-26-22)16-9-24-13-25-10-16/h6-13,17H,1-5H2,(H,26,27)(H,28,29)
InChIKeyXQDZAHJIGDOZJZ-UHFFFAOYSA-N
MW404.91 g/mol
LogP5.48
Rot. Bonds4

About 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87191460) has the molecular formula C22H21ClN6 and a molecular weight of 404.91 g/mol. Its IUPAC name is 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
PubChem CID87191460
Molecular FormulaC22H21ClN6
Molecular Weight404.91 g/mol
Exact Mass404.15
IUPAC Name6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncc(-c4cncnc4)cc23)cc(NC2CCCCC2)n1
InChIInChI=1S/C22H21ClN6/c23-20-7-14(8-21(29-20)28-17-4-2-1-3-5-17)19-12-27-22-18(19)6-15(11-26-22)16-9-24-13-25-10-16/h6-13,17H,1-5H2,(H,26,27)(H,28,29)
InChIKeyXQDZAHJIGDOZJZ-UHFFFAOYSA-N
XLogP5.48
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87191460) is 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is Clc1cc(-c2c[nH]c3ncc(-c4cncnc4)cc23)cc(NC2CCCCC2)n1.
What is the InChIKey of 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The InChIKey is XQDZAHJIGDOZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6/c23-20-7-14(8-21(29-20)28-17-4-2-1-3-5-17)19-12-27-22-18(19)6-15(11-26-22)16-9-24-13-25-10-16/h6-13,17H,1-5H2,(H,26,27)(H,28,29).
What are the key properties of 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 404.91 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87191460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).