4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine

C22H26ClN5 — CID 87191329

IUPAC4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine
SMILESNC1CCC(N(c2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C2CCC2)CC1
InChIInChI=1S/C22H26ClN5/c23-20-11-14(19-13-26-22-18(19)5-2-10-25-22)12-21(27-20)28(16-3-1-4-16)17-8-6-15(24)7-9-17/h2,5,10-13,15-17H,1,3-4,6-9,24H2,(H,25,26)
InChIKeyXFTHKOZNYJPPJO-UHFFFAOYSA-N
MW395.94 g/mol
LogP4.91
Rot. Bonds4

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

4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine (PubChem CID 87191329) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine
PubChem CID87191329
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine
SMILESNC1CCC(N(c2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C2CCC2)CC1
InChIInChI=1S/C22H26ClN5/c23-20-11-14(19-13-26-22-18(19)5-2-10-25-22)12-21(27-20)28(16-3-1-4-16)17-8-6-15(24)7-9-17/h2,5,10-13,15-17H,1,3-4,6-9,24H2,(H,25,26)
InChIKeyXFTHKOZNYJPPJO-UHFFFAOYSA-N
XLogP4.91
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine (CID 87191329) is 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine is NC1CCC(N(c2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C2CCC2)CC1.
What is the InChIKey of 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine?
The InChIKey is XFTHKOZNYJPPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c23-20-11-14(19-13-26-22-18(19)5-2-10-25-22)12-21(27-20)28(16-3-1-4-16)17-8-6-15(24)7-9-17/h2,5,10-13,15-17H,1,3-4,6-9,24H2,(H,25,26).
What are the key properties of 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine?
4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine has a molecular weight of 395.94 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-N-cyclobutylcyclohexane-1,4-diamine is sourced from PubChem (CID 87191329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).