4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C35H47N7O — CID 155552465

IUPAC4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIInChI=1S/C35H47N7O/c1-2-42-34-28(24-39-42)33(40-25-15-7-6-8-16-25)29(23-38-34)35(43)37-22-14-5-3-4-13-21-36-32-26-17-9-11-19-30(26)41-31-20-12-10-18-27(31)32/h9,11,17,19,23-25H,2-8,10,12-16,18,20-22H2,1H3,(H,36,41)(H,37,43)(H,38,40)
InChIKeyMXLBGHWQAVPECV-UHFFFAOYSA-N
MW581.81 g/mol
LogP7.42
Rot. Bonds13

About 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155552465) has the molecular formula C35H47N7O and a molecular weight of 581.81 g/mol. Its IUPAC name is 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID155552465
Molecular FormulaC35H47N7O
Molecular Weight581.81 g/mol
Exact Mass581.38
IUPAC Name4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIInChI=1S/C35H47N7O/c1-2-42-34-28(24-39-42)33(40-25-15-7-6-8-16-25)29(23-38-34)35(43)37-22-14-5-3-4-13-21-36-32-26-17-9-11-19-30(26)41-31-20-12-10-18-27(31)32/h9,11,17,19,23-25H,2-8,10,12-16,18,20-22H2,1H3,(H,36,41)(H,37,43)(H,38,40)
InChIKeyMXLBGHWQAVPECV-UHFFFAOYSA-N
XLogP7.42
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.81
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 155552465) is 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21.
What is the InChIKey of 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is MXLBGHWQAVPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O/c1-2-42-34-28(24-39-42)33(40-25-15-7-6-8-16-25)29(23-38-34)35(43)37-22-14-5-3-4-13-21-36-32-26-17-9-11-19-30(26)41-31-20-12-10-18-27(31)32/h9,11,17,19,23-25H,2-8,10,12-16,18,20-22H2,1H3,(H,36,41)(H,37,43)(H,38,40).
What are the key properties of 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 581.81 g/mol, XLogP of 7.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-1-ethyl-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155552465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).