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

C21H27N9 — CID 142217395

IUPAC4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide
SMILESCC(C)(C)Cn1c(CNN/N=C(\N)c2ccc(CN)cc2)cc2cnc(C#N)nc21
InChIInChI=1S/C21H27N9/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/h4-8,11,26,29H,9,12-13,22H2,1-3H3,(H2,24,28)
InChIKeyBPZGQJTVFDEQEW-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.72
Rot. Bonds7

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

4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide (PubChem CID 142217395) has the molecular formula C21H27N9 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide
PubChem CID142217395
Molecular FormulaC21H27N9
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide
SMILESCC(C)(C)Cn1c(CNN/N=C(\N)c2ccc(CN)cc2)cc2cnc(C#N)nc21
InChIInChI=1S/C21H27N9/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/h4-8,11,26,29H,9,12-13,22H2,1-3H3,(H2,24,28)
InChIKeyBPZGQJTVFDEQEW-UHFFFAOYSA-N
XLogP1.72
TPSA142.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-N'-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyldiazenyl]benzenecarboximidamide
CID 163858440
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834611
4-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]piperazine-1-carboximidamide
CID 59834686
7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296
6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10177030
7-(2,2-dimethylpropyl)-6-[(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10272927
7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 87624648
6-[(8-acetyl-1,3-dioxo-2,8-diazaspiro[4.5]decan-2-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10433161
7-(2,2-dimethylpropyl)-6-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834597
7-ethyl-6-(iodomethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 142928982
6-(bromomethyl)-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile;4-(4-fluorophenyl)piperazine-2,6-dione
CID 161300476
butane-1-sulfonyl chloride;6-[(4-butylsulfonyl-2,6-dioxopiperazin-1-yl)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;7-(2,2-dimethylpropyl)-6-[(2,6-dioxopiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 158206784

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide?
The IUPAC name of 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide (CID 142217395) is 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide.
What is the SMILES notation for 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide?
The canonical SMILES for 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide is CC(C)(C)Cn1c(CNN/N=C(\N)c2ccc(CN)cc2)cc2cnc(C#N)nc21.
What is the InChIKey of 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide?
The InChIKey is BPZGQJTVFDEQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9/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/h4-8,11,26,29H,9,12-13,22H2,1-3H3,(H2,24,28).
What are the key properties of 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide?
4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide has a molecular weight of 405.51 g/mol, XLogP of 1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide is sourced from PubChem (CID 142217395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).