4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

C29H27ClN6O2S — CID 87192195

IUPAC4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESNc1ccc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C29H27ClN6O2S/c30-26-14-20(15-28(35-26)34-22-7-3-1-4-8-22)25-18-36(39(37,38)23-9-5-2-6-10-23)29-24(25)13-21(17-33-29)19-11-12-27(31)32-16-19/h2,5-6,9-18,22H,1,3-4,7-8H2,(H2,31,32)(H,34,35)
InChIKeyNOYNEKZBOZMBIE-UHFFFAOYSA-N
MW559.10 g/mol
LogP6.38
Rot. Bonds6

About 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (PubChem CID 87192195) has the molecular formula C29H27ClN6O2S and a molecular weight of 559.10 g/mol. Its IUPAC name is 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.

Molecular Properties

Compound Name4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
PubChem CID87192195
Molecular FormulaC29H27ClN6O2S
Molecular Weight559.10 g/mol
Exact Mass558.16
IUPAC Name4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESNc1ccc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C29H27ClN6O2S/c30-26-14-20(15-28(35-26)34-22-7-3-1-4-8-22)25-18-36(39(37,38)23-9-5-2-6-10-23)29-24(25)13-21(17-33-29)19-11-12-27(31)32-16-19/h2,5-6,9-18,22H,1,3-4,7-8H2,(H2,31,32)(H,34,35)
InChIKeyNOYNEKZBOZMBIE-UHFFFAOYSA-N
XLogP6.38
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The IUPAC name of 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (CID 87192195) is 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.
What is the SMILES notation for 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The canonical SMILES for 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is Nc1ccc(-c2cnc3c(c2)c(-c2cc(Cl)nc(NC4CCCCC4)c2)cn3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The InChIKey is NOYNEKZBOZMBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2S/c30-26-14-20(15-28(35-26)34-22-7-3-1-4-8-22)25-18-36(39(37,38)23-9-5-2-6-10-23)29-24(25)13-21(17-33-29)19-11-12-27(31)32-16-19/h2,5-6,9-18,22H,1,3-4,7-8H2,(H2,31,32)(H,34,35).
What are the key properties of 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine has a molecular weight of 559.10 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-amino-3-pyridinyl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is sourced from PubChem (CID 87192195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).