4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide

C21H25N7O2 — CID 163396531

IUPAC4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
SMILESCOc1cc(N)c(/C=N/C2CCC(N)CC2)cc1C(=O)Nc1cnn2cccnc12
InChIInChI=1S/C21H25N7O2/c1-30-19-10-17(23)13(11-25-15-5-3-14(22)4-6-15)9-16(19)21(29)27-18-12-26-28-8-2-7-24-20(18)28/h2,7-12,14-15H,3-6,22-23H2,1H3,(H,27,29)/b25-11+
InChIKeyVITVNBHSQUVALZ-OPEKNORGSA-N
MW407.48 g/mol
LogP2.26
Rot. Bonds5

About 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide

4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide (PubChem CID 163396531) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide.

Molecular Properties

Compound Name4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
PubChem CID163396531
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
SMILESCOc1cc(N)c(/C=N/C2CCC(N)CC2)cc1C(=O)Nc1cnn2cccnc12
InChIInChI=1S/C21H25N7O2/c1-30-19-10-17(23)13(11-25-15-5-3-14(22)4-6-15)9-16(19)21(29)27-18-12-26-28-8-2-7-24-20(18)28/h2,7-12,14-15H,3-6,22-23H2,1H3,(H,27,29)/b25-11+
InChIKeyVITVNBHSQUVALZ-OPEKNORGSA-N
XLogP2.26
TPSA132.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide with MolForge

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Related Compounds

tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate
CID 166537231
4-amino-N-(1-cyclopropyl-2-oxo-3-pyridinyl)-2-methoxy-5-[(4-propylcyclohexyl)iminomethyl]benzamide;ethane
CID 177065302
4-amino-5-[(3-hydroxycyclohexyl)iminomethyl]-N-imidazo[1,2-b]pyridazin-3-yl-2-methoxybenzamide
CID 167108657
6-methoxy-2-[(1S,2S)-2-methyl-4-(methylamino)cyclohexyl]-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 163396571
N-(5-methoxy-2-methyl-1H-indol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056166
2-[(1R,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 171034189
2-[(1S,3S)-3-hydroxy-3-methylcyclohexyl]-6-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 163396346
[(2R)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate
CID 163396260
2-[(1S,2S,4S)-4-[acetyl(methyl)amino]-2-methylcyclohexyl]-6-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylindazole-5-carboxamide
CID 171034192
N-(5-chloro-2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 755928
N-[5-(5-chloro-2-methoxyphenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497038
N-[6-(cyclopropylmethoxy)-2-methylindazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166536715

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide?
The IUPAC name of 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide (CID 163396531) is 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide.
What is the SMILES notation for 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide?
The canonical SMILES for 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide is COc1cc(N)c(/C=N/C2CCC(N)CC2)cc1C(=O)Nc1cnn2cccnc12.
What is the InChIKey of 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide?
The InChIKey is VITVNBHSQUVALZ-OPEKNORGSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-30-19-10-17(23)13(11-25-15-5-3-14(22)4-6-15)9-16(19)21(29)27-18-12-26-28-8-2-7-24-20(18)28/h2,7-12,14-15H,3-6,22-23H2,1H3,(H,27,29)/b25-11+.
What are the key properties of 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide?
4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide has a molecular weight of 407.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide is sourced from PubChem (CID 163396531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).