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

C23H28ClN5 — CID 87191931

IUPAC6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCC(N3CCCCC3)C2)n1
InChIInChI=1S/C23H28ClN5/c24-21-12-16(20-15-26-23-19(20)8-5-9-25-23)13-22(28-21)27-17-6-4-7-18(14-17)29-10-2-1-3-11-29/h5,8-9,12-13,15,17-18H,1-4,6-7,10-11,14H2,(H,25,26)(H,27,28)
InChIKeyFZFKJVOWCGZMBZ-UHFFFAOYSA-N
MW409.97 g/mol
LogP5.49
Rot. Bonds4

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

6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87191931) has the molecular formula C23H28ClN5 and a molecular weight of 409.97 g/mol. Its IUPAC name is 6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
PubChem CID87191931
Molecular FormulaC23H28ClN5
Molecular Weight409.97 g/mol
Exact Mass409.20
IUPAC Name6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCC(N3CCCCC3)C2)n1
InChIInChI=1S/C23H28ClN5/c24-21-12-16(20-15-26-23-19(20)8-5-9-25-23)13-22(28-21)27-17-6-4-7-18(14-17)29-10-2-1-3-11-29/h5,8-9,12-13,15,17-18H,1-4,6-7,10-11,14H2,(H,25,26)(H,27,28)
InChIKeyFZFKJVOWCGZMBZ-UHFFFAOYSA-N
XLogP5.49
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.97
LogP ≤ 55.49
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-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87191931) is 6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is Clc1cc(-c2c[nH]c3ncccc23)cc(NC2CCCC(N3CCCCC3)C2)n1.
What is the InChIKey of 6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The InChIKey is FZFKJVOWCGZMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5/c24-21-12-16(20-15-26-23-19(20)8-5-9-25-23)13-22(28-21)27-17-6-4-7-18(14-17)29-10-2-1-3-11-29/h5,8-9,12-13,15,17-18H,1-4,6-7,10-11,14H2,(H,25,26)(H,27,28).
What are the key properties of 6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 409.97 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-piperidin-1-ylcyclohexyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87191931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).