N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide

C29H32N8 — CID 145432506

IUPACN'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-n3cc(C)c(C)n3)ccc2/C(N)=N/N)cc1
InChIInChI=1S/C29H32N8/c1-6-26-33-27-17(2)13-19(4)32-29(27)36(26)16-21-7-9-22(10-8-21)25-14-23(11-12-24(25)28(30)34-31)37-15-18(3)20(5)35-37/h7-15H,6,16,31H2,1-5H3,(H2,30,34)
InChIKeyQAEVNPACQCDOHR-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.71
Rot. Bonds6

About N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide

N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide (PubChem CID 145432506) has the molecular formula C29H32N8 and a molecular weight of 492.63 g/mol. Its IUPAC name is N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide
PubChem CID145432506
Molecular FormulaC29H32N8
Molecular Weight492.63 g/mol
Exact Mass492.27
IUPAC NameN'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-n3cc(C)c(C)n3)ccc2/C(N)=N/N)cc1
InChIInChI=1S/C29H32N8/c1-6-26-33-27-17(2)13-19(4)32-29(27)36(26)16-21-7-9-22(10-8-21)25-14-23(11-12-24(25)28(30)34-31)37-15-18(3)20(5)35-37/h7-15H,6,16,31H2,1-5H3,(H2,30,34)
InChIKeyQAEVNPACQCDOHR-UHFFFAOYSA-N
XLogP4.71
TPSA112.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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'}

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Related Compounds

2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-N'-hydrazinyl-4-phenylbenzenecarboximidamide
CID 145432665
4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide
CID 145432635
2-ethyl-3-[[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine
CID 154422399
5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylbenzenesulfonamide
CID 54442569
N-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]hydroxylamine
CID 86615033
3-[[4-[5-(3,3-difluoropiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 138744400
3-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955631
2-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-N,N-dimethylcyclobuten-1-amine
CID 54036956
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylbutanamide
CID 10028545
4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-phenylaniline
CID 23156166
4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-propylaniline
CID 19385717
2-ethyl-5,7-dimethyl-3-[[4-[5-(6-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 138743972

Frequently Asked Questions

What is the IUPAC name of N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide?
The IUPAC name of N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide (CID 145432506) is N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide?
The canonical SMILES for N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(-n3cc(C)c(C)n3)ccc2/C(N)=N/N)cc1.
What is the InChIKey of N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide?
The InChIKey is QAEVNPACQCDOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8/c1-6-26-33-27-17(2)13-19(4)32-29(27)36(26)16-21-7-9-22(10-8-21)25-14-23(11-12-24(25)28(30)34-31)37-15-18(3)20(5)35-37/h7-15H,6,16,31H2,1-5H3,(H2,30,34).
What are the key properties of N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide?
N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide has a molecular weight of 492.63 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-(3,4-dimethylpyrazol-1-yl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 145432506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).