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

C30H37N7O — CID 155548847

IUPAC4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIInChI=1S/C30H37N7O/c1-2-37-29-23(19-34-37)28(35-20-10-4-3-5-11-20)24(18-33-29)30(38)32-17-16-31-27-21-12-6-8-14-25(21)36-26-15-9-7-13-22(26)27/h6,8,12,14,18-20H,2-5,7,9-11,13,15-17H2,1H3,(H,31,36)(H,32,38)(H,33,35)
InChIKeySBWPXDUGJRKADY-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.46
Rot. Bonds8

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

4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155548847) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID155548847
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC Name4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCC3)c(C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIInChI=1S/C30H37N7O/c1-2-37-29-23(19-34-37)28(35-20-10-4-3-5-11-20)24(18-33-29)30(38)32-17-16-31-27-21-12-6-8-14-25(21)36-26-15-9-7-13-22(26)27/h6,8,12,14,18-20H,2-5,7,9-11,13,15-17H2,1H3,(H,31,36)(H,32,38)(H,33,35)
InChIKeySBWPXDUGJRKADY-UHFFFAOYSA-N
XLogP5.46
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.46
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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 155548847) is 4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cnc21.
What is the InChIKey of 4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is SBWPXDUGJRKADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-2-37-29-23(19-34-37)28(35-20-10-4-3-5-11-20)24(18-33-29)30(38)32-17-16-31-27-21-12-6-8-14-25(21)36-26-15-9-7-13-22(26)27/h6,8,12,14,18-20H,2-5,7,9-11,13,15-17H2,1H3,(H,31,36)(H,32,38)(H,33,35).
What are the key properties of 4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-(cyclohexylamino)-1-ethyl-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 5.46, 8 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-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155548847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).