2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine

C24H21N7S — CID 90287820

IUPAC2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine
SMILESc1ccc2c(Nc3cnc4ccc(Nc5nnc(C6CCCC6)s5)nc4c3)cncc2c1
InChIInChI=1S/C24H21N7S/c1-2-6-15(5-1)23-30-31-24(32-23)29-22-10-9-19-20(28-22)11-17(13-26-19)27-21-14-25-12-16-7-3-4-8-18(16)21/h3-4,7-15,27H,1-2,5-6H2,(H,28,29,31)
InChIKeyLCRMIUHJNMLUHY-UHFFFAOYSA-N
MW439.55 g/mol
LogP6.17
Rot. Bonds5

About 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine

2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine (PubChem CID 90287820) has the molecular formula C24H21N7S and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine.

Molecular Properties

Compound Name2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine
PubChem CID90287820
Molecular FormulaC24H21N7S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Name2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine
SMILESc1ccc2c(Nc3cnc4ccc(Nc5nnc(C6CCCC6)s5)nc4c3)cncc2c1
InChIInChI=1S/C24H21N7S/c1-2-6-15(5-1)23-30-31-24(32-23)29-22-10-9-19-20(28-22)11-17(13-26-19)27-21-14-25-12-16-7-3-4-8-18(16)21/h3-4,7-15,27H,1-2,5-6H2,(H,28,29,31)
InChIKeyLCRMIUHJNMLUHY-UHFFFAOYSA-N
XLogP6.17
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine?
The IUPAC name of 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine (CID 90287820) is 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine.
What is the SMILES notation for 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine?
The canonical SMILES for 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine is c1ccc2c(Nc3cnc4ccc(Nc5nnc(C6CCCC6)s5)nc4c3)cncc2c1.
What is the InChIKey of 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine?
The InChIKey is LCRMIUHJNMLUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7S/c1-2-6-15(5-1)23-30-31-24(32-23)29-22-10-9-19-20(28-22)11-17(13-26-19)27-21-14-25-12-16-7-3-4-8-18(16)21/h3-4,7-15,27H,1-2,5-6H2,(H,28,29,31).
What are the key properties of 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine?
2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine has a molecular weight of 439.55 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-7-N-isoquinolin-4-yl-1,5-naphthyridine-2,7-diamine is sourced from PubChem (CID 90287820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).