5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine

C32H34FN7S — CID 145033637

IUPAC5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine
SMILES[H]/N=C(C(=C/C(=C)c1cncc(NC(=C)CC2CCCCC2)c1)/C(N)=C\C)\c1nc2c(-c3ccc(F)s3)nccc2[nH]1
InChIInChI=1S/C32H34FN7S/c1-4-25(34)24(29(35)32-39-26-12-13-37-31(30(26)40-32)27-10-11-28(33)41-27)14-19(2)22-16-23(18-36-17-22)38-20(3)15-21-8-6-5-7-9-21/h4,10-14,16-18,21,35,38H,2-3,5-9,15,34H2,1H3,(H,39,40)/b24-14+,25-4+,35-29-
InChIKeyAXOFHDBDDWGWNA-LPNRNRNBSA-N
MW567.74 g/mol
LogP7.99
Rot. Bonds10

About 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine

5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine (PubChem CID 145033637) has the molecular formula C32H34FN7S and a molecular weight of 567.74 g/mol. Its IUPAC name is 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine.

Molecular Properties

Compound Name5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine
PubChem CID145033637
Molecular FormulaC32H34FN7S
Molecular Weight567.74 g/mol
Exact Mass567.26
IUPAC Name5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine
SMILES[H]/N=C(C(=C/C(=C)c1cncc(NC(=C)CC2CCCCC2)c1)/C(N)=C\C)\c1nc2c(-c3ccc(F)s3)nccc2[nH]1
InChIInChI=1S/C32H34FN7S/c1-4-25(34)24(29(35)32-39-26-12-13-37-31(30(26)40-32)27-10-11-28(33)41-27)14-19(2)22-16-23(18-36-17-22)38-20(3)15-21-8-6-5-7-9-21/h4,10-14,16-18,21,35,38H,2-3,5-9,15,34H2,1H3,(H,39,40)/b24-14+,25-4+,35-29-
InChIKeyAXOFHDBDDWGWNA-LPNRNRNBSA-N
XLogP7.99
TPSA116.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine with MolForge

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Related Compounds

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CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
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4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine?
The IUPAC name of 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine (CID 145033637) is 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine.
What is the SMILES notation for 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine?
The canonical SMILES for 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine is [H]/N=C(C(=C/C(=C)c1cncc(NC(=C)CC2CCCCC2)c1)/C(N)=C\C)\c1nc2c(-c3ccc(F)s3)nccc2[nH]1.
What is the InChIKey of 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine?
The InChIKey is AXOFHDBDDWGWNA-LPNRNRNBSA-N. The full InChI is InChI=1S/C32H34FN7S/c1-4-25(34)24(29(35)32-39-26-12-13-37-31(30(26)40-32)27-10-11-28(33)41-27)14-19(2)22-16-23(18-36-17-22)38-20(3)15-21-8-6-5-7-9-21/h4,10-14,16-18,21,35,38H,2-3,5-9,15,34H2,1H3,(H,39,40)/b24-14+,25-4+,35-29-.
What are the key properties of 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine?
5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine has a molecular weight of 567.74 g/mol, XLogP of 7.99, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-5-amino-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridine-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145033637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).