4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide

C21H23ClN8 — CID 163858440

IUPAC4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide
SMILESCC(C)(C)Cn1c(C/N=N/N=C(N)c2ccc(CCl)cc2)cc2cnc(C#N)nc21
InChIInChI=1S/C21H23ClN8/c1-21(2,3)13-30-17(8-16-11-25-18(10-23)27-20(16)30)12-26-29-28-19(24)15-6-4-14(9-22)5-7-15/h4-8,11H,9,12-13H2,1-3H3,(H2,24,26,28)
InChIKeyPAKPEUHNHWITNS-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.36
Rot. Bonds6

About 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide

4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide (PubChem CID 163858440) has the molecular formula C21H23ClN8 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide
PubChem CID163858440
Molecular FormulaC21H23ClN8
Molecular Weight422.92 g/mol
Exact Mass422.17
IUPAC Name4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide
SMILESCC(C)(C)Cn1c(C/N=N/N=C(N)c2ccc(CCl)cc2)cc2cnc(C#N)nc21
InChIInChI=1S/C21H23ClN8/c1-21(2,3)13-30-17(8-16-11-25-18(10-23)27-20(16)30)12-26-29-28-19(24)15-6-4-14(9-22)5-7-15/h4-8,11H,9,12-13H2,1-3H3,(H2,24,26,28)
InChIKeyPAKPEUHNHWITNS-UHFFFAOYSA-N
XLogP4.36
TPSA117.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide?
The IUPAC name of 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide (CID 163858440) is 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide?
The canonical SMILES for 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide is CC(C)(C)Cn1c(C/N=N/N=C(N)c2ccc(CCl)cc2)cc2cnc(C#N)nc21.
What is the InChIKey of 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide?
The InChIKey is PAKPEUHNHWITNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8/c1-21(2,3)13-30-17(8-16-11-25-18(10-23)27-20(16)30)12-26-29-28-19(24)15-6-4-14(9-22)5-7-15/h4-8,11H,9,12-13H2,1-3H3,(H2,24,26,28).
What are the key properties of 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide?
4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide has a molecular weight of 422.92 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide is sourced from PubChem (CID 163858440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).