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

C23H30ClN7O — CID 50899063

IUPACN-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide
SMILESCCN(c1cc(-c2c[nH]c3nccnc23)cc(Cl)n1)C1CCCC(NC(=O)CN(C)C)C1
InChIInChI=1S/C23H30ClN7O/c1-4-31(17-7-5-6-16(12-17)28-21(32)14-30(2)3)20-11-15(10-19(24)29-20)18-13-27-23-22(18)25-8-9-26-23/h8-11,13,16-17H,4-7,12,14H2,1-3H3,(H,26,27)(H,28,32)
InChIKeyASBFNTULALGXQF-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.49
Rot. Bonds7

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

N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide (PubChem CID 50899063) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide
PubChem CID50899063
Molecular FormulaC23H30ClN7O
Molecular Weight455.99 g/mol
Exact Mass455.22
IUPAC NameN-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide
SMILESCCN(c1cc(-c2c[nH]c3nccnc23)cc(Cl)n1)C1CCCC(NC(=O)CN(C)C)C1
InChIInChI=1S/C23H30ClN7O/c1-4-31(17-7-5-6-16(12-17)28-21(32)14-30(2)3)20-11-15(10-19(24)29-20)18-13-27-23-22(18)25-8-9-26-23/h8-11,13,16-17H,4-7,12,14H2,1-3H3,(H,26,27)(H,28,32)
InChIKeyASBFNTULALGXQF-UHFFFAOYSA-N
XLogP3.49
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.49
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 N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide (CID 50899063) is N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]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]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide is CCN(c1cc(-c2c[nH]c3nccnc23)cc(Cl)n1)C1CCCC(NC(=O)CN(C)C)C1.
What is the InChIKey of N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide?
The InChIKey is ASBFNTULALGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-4-31(17-7-5-6-16(12-17)28-21(32)14-30(2)3)20-11-15(10-19(24)29-20)18-13-27-23-22(18)25-8-9-26-23/h8-11,13,16-17H,4-7,12,14H2,1-3H3,(H,26,27)(H,28,32).
What are the key properties of N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide?
N-[3-[[6-chloro-4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide has a molecular weight of 455.99 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 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]-ethylamino]cyclohexyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 50899063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).