N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide

C21H26ClN7O — CID 50899059

IUPACN-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC1CCCC(Nc2cc(-c3c[nH]c4nccnc34)cc(Cl)n2)C1
InChIInChI=1S/C21H26ClN7O/c1-29(2)12-19(30)27-15-5-3-4-14(10-15)26-18-9-13(8-17(22)28-18)16-11-25-21-20(16)23-6-7-24-21/h6-9,11,14-15H,3-5,10,12H2,1-2H3,(H,24,25)(H,26,28)(H,27,30)
InChIKeyFKMRSCQNDPQRTP-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.07
Rot. Bonds6

About N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide

N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide (PubChem CID 50899059) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide
PubChem CID50899059
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC NameN-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC1CCCC(Nc2cc(-c3c[nH]c4nccnc34)cc(Cl)n2)C1
InChIInChI=1S/C21H26ClN7O/c1-29(2)12-19(30)27-15-5-3-4-14(10-15)26-18-9-13(8-17(22)28-18)16-11-25-21-20(16)23-6-7-24-21/h6-9,11,14-15H,3-5,10,12H2,1-2H3,(H,24,25)(H,26,28)(H,27,30)
InChIKeyFKMRSCQNDPQRTP-UHFFFAOYSA-N
XLogP3.07
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.07
H-Bond Donors ≤ 53
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 N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide (CID 50899059) is N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)NC1CCCC(Nc2cc(-c3c[nH]c4nccnc34)cc(Cl)n2)C1.
What is the InChIKey of N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide?
The InChIKey is FKMRSCQNDPQRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-29(2)12-19(30)27-15-5-3-4-14(10-15)26-18-9-13(8-17(22)28-18)16-11-25-21-20(16)23-6-7-24-21/h6-9,11,14-15H,3-5,10,12H2,1-2H3,(H,24,25)(H,26,28)(H,27,30).
What are the key properties of N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide?
N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide has a molecular weight of 427.94 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 50899059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).