3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide

C26H33ClN8O2 — CID 157155332

IUPAC3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide
SMILESCc1nc(N)c(C(=O)C/C(N)=N/CCCCc2ccc(OCCCN=C(N)N)c3ccccc23)nc1Cl
InChIInChI=1S/C26H33ClN8O2/c1-16-24(27)35-23(25(29)34-16)20(36)15-22(28)32-12-5-4-7-17-10-11-21(19-9-3-2-8-18(17)19)37-14-6-13-33-26(30)31/h2-3,8-11H,4-7,12-15H2,1H3,(H2,28,32)(H2,29,34)(H4,30,31,33)
InChIKeyVJOYRJMECJKQKW-UHFFFAOYSA-N
MW525.06 g/mol
LogP3.17
Rot. Bonds13

About 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide

3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide (PubChem CID 157155332) has the molecular formula C26H33ClN8O2 and a molecular weight of 525.06 g/mol. Its IUPAC name is 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide.

Molecular Properties

Compound Name3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide
PubChem CID157155332
Molecular FormulaC26H33ClN8O2
Molecular Weight525.06 g/mol
Exact Mass524.24
IUPAC Name3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide
SMILESCc1nc(N)c(C(=O)C/C(N)=N/CCCCc2ccc(OCCCN=C(N)N)c3ccccc23)nc1Cl
InChIInChI=1S/C26H33ClN8O2/c1-16-24(27)35-23(25(29)34-16)20(36)15-22(28)32-12-5-4-7-17-10-11-21(19-9-3-2-8-18(17)19)37-14-6-13-33-26(30)31/h2-3,8-11H,4-7,12-15H2,1H3,(H2,28,32)(H2,29,34)(H4,30,31,33)
InChIKeyVJOYRJMECJKQKW-UHFFFAOYSA-N
XLogP3.17
TPSA180.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.06
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide?
The IUPAC name of 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide (CID 157155332) is 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide.
What is the SMILES notation for 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide?
The canonical SMILES for 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide is Cc1nc(N)c(C(=O)C/C(N)=N/CCCCc2ccc(OCCCN=C(N)N)c3ccccc23)nc1Cl.
What is the InChIKey of 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide?
The InChIKey is VJOYRJMECJKQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O2/c1-16-24(27)35-23(25(29)34-16)20(36)15-22(28)32-12-5-4-7-17-10-11-21(19-9-3-2-8-18(17)19)37-14-6-13-33-26(30)31/h2-3,8-11H,4-7,12-15H2,1H3,(H2,28,32)(H2,29,34)(H4,30,31,33).
What are the key properties of 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide?
3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide has a molecular weight of 525.06 g/mol, XLogP of 3.17, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-chloro-5-methylpyrazin-2-yl)-N'-[4-[4-[3-(diaminomethylideneamino)propoxy]naphthalen-1-yl]butyl]-3-oxopropanimidamide is sourced from PubChem (CID 157155332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).