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

C23H33N7O2 — CID 166628757

IUPAC7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cc(Nc2ncc3ccn(CC4CCCCC4)c3n2)cn1)NO
InChIInChI=1S/C23H33N7O2/c31-21(28-32)10-6-1-2-7-12-30-17-20(15-25-30)26-23-24-14-19-11-13-29(22(19)27-23)16-18-8-4-3-5-9-18/h11,13-15,17-18,32H,1-10,12,16H2,(H,28,31)(H,24,26,27)
InChIKeyNZWBSSZJHGJHEB-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.41
Rot. Bonds11

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

7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide (PubChem CID 166628757) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
PubChem CID166628757
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cc(Nc2ncc3ccn(CC4CCCCC4)c3n2)cn1)NO
InChIInChI=1S/C23H33N7O2/c31-21(28-32)10-6-1-2-7-12-30-17-20(15-25-30)26-23-24-14-19-11-13-29(22(19)27-23)16-18-8-4-3-5-9-18/h11,13-15,17-18,32H,1-10,12,16H2,(H,28,31)(H,24,26,27)
InChIKeyNZWBSSZJHGJHEB-UHFFFAOYSA-N
XLogP4.41
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.41
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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Related Compounds

7-[4-[(7-benzylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 141728807
7-[4-[[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 141728823
7-[4-[[7-(4-bromophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 141728824
6-[4-[[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide
CID 141728826
6-[4-[(7-benzylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]-N-hydroxyhexanamide
CID 141728854
7-[4-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 141728858
6-[4-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide
CID 141728875
6-[4-[[7-[(2-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide
CID 166625300
7-[4-[[7-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166626022
7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166626493
N-hydroxy-7-[4-[(7-phenylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]heptanamide
CID 166628350
7-[4-[[7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166630863

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide (CID 166628757) is 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide is O=C(CCCCCCn1cc(Nc2ncc3ccn(CC4CCCCC4)c3n2)cn1)NO.
What is the InChIKey of 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is NZWBSSZJHGJHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c31-21(28-32)10-6-1-2-7-12-30-17-20(15-25-30)26-23-24-14-19-11-13-29(22(19)27-23)16-18-8-4-3-5-9-18/h11,13-15,17-18,32H,1-10,12,16H2,(H,28,31)(H,24,26,27).
What are the key properties of 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 439.56 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[7-(cyclohexylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 166628757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).