N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide

C21H25ClN6O — CID 87192255

IUPACN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1
InChIInChI=1S/C21H25ClN6O/c1-23-12-20(29)27-15-6-4-14(5-7-15)26-19-10-13(9-18(22)28-19)17-11-25-21-16(17)3-2-8-24-21/h2-3,8-11,14-15,23H,4-7,12H2,1H3,(H,24,25)(H,26,28)(H,27,29)
InChIKeyJNAPIMRRTSLJPS-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.34
Rot. Bonds6

About N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide (PubChem CID 87192255) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide
PubChem CID87192255
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1
InChIInChI=1S/C21H25ClN6O/c1-23-12-20(29)27-15-6-4-14(5-7-15)26-19-10-13(9-18(22)28-19)17-11-25-21-16(17)3-2-8-24-21/h2-3,8-11,14-15,23H,4-7,12H2,1H3,(H,24,25)(H,26,28)(H,27,29)
InChIKeyJNAPIMRRTSLJPS-UHFFFAOYSA-N
XLogP3.34
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide 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 N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide?
The IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide (CID 87192255) is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide is CNCC(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1.
What is the InChIKey of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide?
The InChIKey is JNAPIMRRTSLJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-23-12-20(29)27-15-6-4-14(5-7-15)26-19-10-13(9-18(22)28-19)17-11-25-21-16(17)3-2-8-24-21/h2-3,8-11,14-15,23H,4-7,12H2,1H3,(H,24,25)(H,26,28)(H,27,29).
What are the key properties of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide?
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide has a molecular weight of 412.93 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(methylamino)acetamide is sourced from PubChem (CID 87192255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).