6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide

C22H24ClN7O2 — CID 166625300

IUPAC6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4Cl)c3n2)cn1)NO
InChIInChI=1S/C22H24ClN7O2/c23-19-7-4-3-6-17(19)14-29-11-9-16-12-24-22(27-21(16)29)26-18-13-25-30(15-18)10-5-1-2-8-20(31)28-32/h3-4,6-7,9,11-13,15,32H,1-2,5,8,10,14H2,(H,28,31)(H,24,26,27)
InChIKeyXAKXCGFNHOIGDN-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.14
Rot. Bonds10

About 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide

6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide (PubChem CID 166625300) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide
PubChem CID166625300
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4Cl)c3n2)cn1)NO
InChIInChI=1S/C22H24ClN7O2/c23-19-7-4-3-6-17(19)14-29-11-9-16-12-24-22(27-21(16)29)26-18-13-25-30(15-18)10-5-1-2-8-20(31)28-32/h3-4,6-7,9,11-13,15,32H,1-2,5,8,10,14H2,(H,28,31)(H,24,26,27)
InChIKeyXAKXCGFNHOIGDN-UHFFFAOYSA-N
XLogP4.14
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.14
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 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide (CID 166625300) is 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide is O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4Cl)c3n2)cn1)NO.
What is the InChIKey of 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide?
The InChIKey is XAKXCGFNHOIGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c23-19-7-4-3-6-17(19)14-29-11-9-16-12-24-22(27-21(16)29)26-18-13-25-30(15-18)10-5-1-2-8-20(31)28-32/h3-4,6-7,9,11-13,15,32H,1-2,5,8,10,14H2,(H,28,31)(H,24,26,27).
What are the key properties of 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide?
6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide has a molecular weight of 453.93 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 166625300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).