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

C23H17ClN6O — CID 87191798

IUPAC6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(NCc2cccnc2Oc2cccnc2)n1
InChIInChI=1S/C23H17ClN6O/c24-20-10-16(19-14-29-22-18(19)6-3-8-26-22)11-21(30-20)28-12-15-4-1-9-27-23(15)31-17-5-2-7-25-13-17/h1-11,13-14H,12H2,(H,26,29)(H,28,30)
InChIKeyPIOKZHJMBDINHZ-UHFFFAOYSA-N
MW428.88 g/mol
LogP5.47
Rot. Bonds6

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

6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (PubChem CID 87191798) has the molecular formula C23H17ClN6O and a molecular weight of 428.88 g/mol. Its IUPAC name is 6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
PubChem CID87191798
Molecular FormulaC23H17ClN6O
Molecular Weight428.88 g/mol
Exact Mass428.12
IUPAC Name6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
SMILESClc1cc(-c2c[nH]c3ncccc23)cc(NCc2cccnc2Oc2cccnc2)n1
InChIInChI=1S/C23H17ClN6O/c24-20-10-16(19-14-29-22-18(19)6-3-8-26-22)11-21(30-20)28-12-15-4-1-9-27-23(15)31-17-5-2-7-25-13-17/h1-11,13-14H,12H2,(H,26,29)(H,28,30)
InChIKeyPIOKZHJMBDINHZ-UHFFFAOYSA-N
XLogP5.47
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The IUPAC name of 6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine (CID 87191798) is 6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The canonical SMILES for 6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is Clc1cc(-c2c[nH]c3ncccc23)cc(NCc2cccnc2Oc2cccnc2)n1.
What is the InChIKey of 6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
The InChIKey is PIOKZHJMBDINHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O/c24-20-10-16(19-14-29-22-18(19)6-3-8-26-22)11-21(30-20)28-12-15-4-1-9-27-23(15)31-17-5-2-7-25-13-17/h1-11,13-14H,12H2,(H,26,29)(H,28,30).
What are the key properties of 6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine?
6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine has a molecular weight of 428.88 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine is sourced from PubChem (CID 87191798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).