N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine

C24H26N6O — CID 44530361

IUPACN'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine
SMILESCOc1ccc(Nc2nccc(-c3ccc4ccnc(NCCCCN)c4c3)n2)cc1
InChIInChI=1S/C24H26N6O/c1-31-20-8-6-19(7-9-20)29-24-28-15-11-22(30-24)18-5-4-17-10-14-27-23(21(17)16-18)26-13-3-2-12-25/h4-11,14-16H,2-3,12-13,25H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyLVNFJRYHIFOOTE-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.59
Rot. Bonds9

About N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine

N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine (PubChem CID 44530361) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine
PubChem CID44530361
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC NameN'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine
SMILESCOc1ccc(Nc2nccc(-c3ccc4ccnc(NCCCCN)c4c3)n2)cc1
InChIInChI=1S/C24H26N6O/c1-31-20-8-6-19(7-9-20)29-24-28-15-11-22(30-24)18-5-4-17-10-14-27-23(21(17)16-18)26-13-3-2-12-25/h4-11,14-16H,2-3,12-13,25H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyLVNFJRYHIFOOTE-UHFFFAOYSA-N
XLogP4.59
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.59
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 N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine?
The IUPAC name of N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine (CID 44530361) is N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine?
The canonical SMILES for N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine is COc1ccc(Nc2nccc(-c3ccc4ccnc(NCCCCN)c4c3)n2)cc1.
What is the InChIKey of N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine?
The InChIKey is LVNFJRYHIFOOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-31-20-8-6-19(7-9-20)29-24-28-15-11-22(30-24)18-5-4-17-10-14-27-23(21(17)16-18)26-13-3-2-12-25/h4-11,14-16H,2-3,12-13,25H2,1H3,(H,26,27)(H,28,29,30).
What are the key properties of N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine?
N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine has a molecular weight of 414.51 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[2-(4-methoxyanilino)pyrimidin-4-yl]isoquinolin-1-yl]butane-1,4-diamine is sourced from PubChem (CID 44530361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).