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

C17H17ClN4O — CID 87184931

IUPAC6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(NCC2CCCO2)n1
InChIInChI=1S/C17H17ClN4O/c18-15-7-11(14-10-21-17-13(14)4-1-5-19-17)8-16(22-15)20-9-12-3-2-6-23-12/h1,4-5,7-8,10,12H,2-3,6,9H2,(H,19,21)(H,20,22)
InChIKeyDLQVCAJBZVXHEH-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.87
Rot. Bonds4

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

6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87184931) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
PubChem CID87184931
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(NCC2CCCO2)n1
InChIInChI=1S/C17H17ClN4O/c18-15-7-11(14-10-21-17-13(14)4-1-5-19-17)8-16(22-15)20-9-12-3-2-6-23-12/h1,4-5,7-8,10,12H,2-3,6,9H2,(H,19,21)(H,20,22)
InChIKeyDLQVCAJBZVXHEH-UHFFFAOYSA-N
XLogP3.87
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.87
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-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87184931) is 6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is Clc1cc(-c2c[nH]c3ncccc23)cc(NCC2CCCO2)n1.
What is the InChIKey of 6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The InChIKey is DLQVCAJBZVXHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-15-7-11(14-10-21-17-13(14)4-1-5-19-17)8-16(22-15)20-9-12-3-2-6-23-12/h1,4-5,7-8,10,12H,2-3,6,9H2,(H,19,21)(H,20,22).
What are the key properties of 6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 328.80 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87184931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).