5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile

C30H34N6O — CID 45485174

IUPAC5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
SMILESCCOc1ccc(Nc2c(C)c(NC3CCC(NCc4ccccc4)CC3)c(C#N)c3ccnn23)cc1
InChIInChI=1S/C30H34N6O/c1-3-37-26-15-13-25(14-16-26)35-30-21(2)29(27(19-31)28-17-18-33-36(28)30)34-24-11-9-23(10-12-24)32-20-22-7-5-4-6-8-22/h4-8,13-18,23-24,32,34-35H,3,9-12,20H2,1-2H3
InChIKeyJGJYMHQRZFBZRE-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.17
Rot. Bonds9

About 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile

5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile (PubChem CID 45485174) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
PubChem CID45485174
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile
SMILESCCOc1ccc(Nc2c(C)c(NC3CCC(NCc4ccccc4)CC3)c(C#N)c3ccnn23)cc1
InChIInChI=1S/C30H34N6O/c1-3-37-26-15-13-25(14-16-26)35-30-21(2)29(27(19-31)28-17-18-33-36(28)30)34-24-11-9-23(10-12-24)32-20-22-7-5-4-6-8-22/h4-8,13-18,23-24,32,34-35H,3,9-12,20H2,1-2H3
InChIKeyJGJYMHQRZFBZRE-UHFFFAOYSA-N
XLogP6.17
TPSA86.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile?
The IUPAC name of 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile (CID 45485174) is 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile.
What is the SMILES notation for 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile?
The canonical SMILES for 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile is CCOc1ccc(Nc2c(C)c(NC3CCC(NCc4ccccc4)CC3)c(C#N)c3ccnn23)cc1.
What is the InChIKey of 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile?
The InChIKey is JGJYMHQRZFBZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-3-37-26-15-13-25(14-16-26)35-30-21(2)29(27(19-31)28-17-18-33-36(28)30)34-24-11-9-23(10-12-24)32-20-22-7-5-4-6-8-22/h4-8,13-18,23-24,32,34-35H,3,9-12,20H2,1-2H3.
What are the key properties of 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile?
5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile has a molecular weight of 494.64 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(benzylamino)cyclohexyl]amino]-7-(4-ethoxyanilino)-6-methylpyrazolo[1,5-a]pyridine-4-carbonitrile is sourced from PubChem (CID 45485174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).