7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide

C23H26ClN7O2 — CID 166630863

IUPAC7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4cccc(Cl)c4)c3n2)cn1)NO
InChIInChI=1S/C23H26ClN7O2/c24-19-7-5-6-17(12-19)15-30-11-9-18-13-25-23(28-22(18)30)27-20-14-26-31(16-20)10-4-2-1-3-8-21(32)29-33/h5-7,9,11-14,16,33H,1-4,8,10,15H2,(H,29,32)(H,25,27,28)
InChIKeyOYAGFGGHWUMKNA-UHFFFAOYSA-N
MW467.96 g/mol
LogP4.53
Rot. Bonds11

About 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide

7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide (PubChem CID 166630863) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
PubChem CID166630863
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4cccc(Cl)c4)c3n2)cn1)NO
InChIInChI=1S/C23H26ClN7O2/c24-19-7-5-6-17(12-19)15-30-11-9-18-13-25-23(28-22(18)30)27-20-14-26-31(16-20)10-4-2-1-3-8-21(32)29-33/h5-7,9,11-14,16,33H,1-4,8,10,15H2,(H,29,32)(H,25,27,28)
InChIKeyOYAGFGGHWUMKNA-UHFFFAOYSA-N
XLogP4.53
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide (CID 166630863) is 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide is O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4cccc(Cl)c4)c3n2)cn1)NO.
What is the InChIKey of 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is OYAGFGGHWUMKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c24-19-7-5-6-17(12-19)15-30-11-9-18-13-25-23(28-22(18)30)27-20-14-26-31(16-20)10-4-2-1-3-8-21(32)29-33/h5-7,9,11-14,16,33H,1-4,8,10,15H2,(H,29,32)(H,25,27,28).
What are the key properties of 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 467.96 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 166630863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).